diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index fe47790..2906f7e 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -18,6 +18,7 @@ jobs: PIXI_ENV: ${{ matrix.base }}-py${{ matrix.python-version }} strategy: + fail-fast: false matrix: os: [ubuntu-latest, macos-latest] python-version: ["312", "313"] @@ -25,26 +26,22 @@ jobs: base: - base - mm + - examples steps: - uses: actions/checkout@v7 - - name: Write OE license file - env: - OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} - run: echo "${OE_LICENSE_TEXT}" > "${OE_LICENSE}" - - name: Setup virtual environment uses: prefix-dev/setup-pixi@v0.10.2 with: cache: true environments: ${{ env.PIXI_ENV }} - - name: Install and license OpenEye Toolkits - if: false + - name: Write OE license file + if: ${{ !contains(env.PIXI_ENV, 'docs') }} run: | echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} - pixi run -e ${{ matrix.environment }} python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" + pixi run -e "${{ env.PIXI_ENV }}" python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" env: SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 2817d77..457481f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,7 +8,7 @@ repos: - id: end-of-file-fixer exclude: ".*\\.offxml$" - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.16.1 + rev: v0.16.3 hooks: - id: ruff-check types_or: [python, pyi, jupyter] @@ -17,7 +17,7 @@ repos: - id: ruff-format types_or: [python, pyi, jupyter] - repo: https://github.com/tox-dev/pyproject-fmt - rev: v2.26.0 + rev: v2.27.1 hooks: - id: pyproject-fmt - repo: https://github.com/ComPWA/taplo-pre-commit diff --git a/examples/README.md b/examples/README.md new file mode 100644 index 0000000..2bee26f --- /dev/null +++ b/examples/README.md @@ -0,0 +1,8 @@ +# Examples + +This directory contains a number of examples of how to use `fitlib`. They currently include: + +* [Evaluating the energy of a water dimer with virtual sites](compute-energy.ipynb) +* [Minimizing the conformer of a molecule](conformer-minimization.ipynb) +* [Computing the gradient of the energy w.r.t. force field parameters](parameter-gradients.ipynb) +* [Differentiably compute ensemble averages from MD simulations](md-simulations.ipynb) diff --git a/examples/compute-energy.ipynb b/examples/compute-energy.ipynb new file mode 100644 index 0000000..ac94a5c --- /dev/null +++ b/examples/compute-energy.ipynb @@ -0,0 +1,348 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "source": [ + "# Computing energies using `fitlib`\n", + "\n", + "This example will show how the energy of a water dimer (TIP4P-FB and TIP3P) in multiple conformations can be evaluated using `fitlib` framework. \n", + "\n", + "We start by creating the objects that will store our parameterized water dimer. First we will create a single water molecule, and parameterize it using OpenFF Interchange:" + ], + "metadata": { + "collapsed": false + }, + "id": "25a78d447fc68708" + }, + { + "cell_type": "code", + "execution_count": 1, + "outputs": [ + { + "data": { + "text/plain": "", + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "2bb574b6b3e04c1692c9a07bbcc9518f" + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import openff.toolkit\n", + "import openff.units\n", + "import torch\n", + "\n", + "water = openff.toolkit.Molecule.from_smiles(\"O\")\n", + "water.generate_conformers(n_conformers=1)\n", + "\n", + "import openff.interchange\n", + "\n", + "tip4p_interchange = openff.interchange.Interchange.from_smirnoff(\n", + " openff.toolkit.ForceField(\"tip4p_fb.offxml\"), water.to_topology()\n", + ")" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.279805Z", + "start_time": "2023-10-17T21:18:38.097654Z" + } + }, + "id": "90bd4bbb3c3dbf19" + }, + { + "cell_type": "markdown", + "source": [ + "The interchange must then be mapped into collections of tensors:" + ], + "metadata": { + "collapsed": false + }, + "id": "5894a5eec986e7cf" + }, + { + "cell_type": "code", + "execution_count": 2, + "outputs": [], + "source": [ + "import fitlib.converters\n", + "\n", + "tip4p_tensor_ff, [tip4p_topology] = fitlib.converters.convert_interchange(\n", + " tip4p_interchange\n", + ")" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.447289Z", + "start_time": "2023-10-17T21:18:41.282553Z" + } + }, + "id": "e269db087ca0015" + }, + { + "cell_type": "markdown", + "source": [ + "**Note:** The `convert_interchange` function can take either a single interchange object, or a list of multiple.\n", + "\n", + "These tensors are returned as:\n", + "\n", + "* a `fitlib.ff.TensorForceField` oject: this stores the original values of the force field parameters in tensor form.\n", + "* a list of ``fitlib.ff.TensorTopology`` objects: each 'topology' will store basic information about each input molecule, in addition to matrices defining which parameters were assigned to which elements (e.g. bonds, angles, torsions) and any virtual sites that were added.\n", + "\n", + "To define fuller systems (e.g. dimers, condensed phase systems etc), we need to wrap the topologies in a system object:" + ], + "metadata": { + "collapsed": false + }, + "id": "ee2d99f7f39f164b" + }, + { + "cell_type": "code", + "execution_count": 3, + "outputs": [], + "source": [ + "tip4p_dimer = fitlib.TensorSystem([tip4p_topology], n_copies=[2], is_periodic=False)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.452055Z", + "start_time": "2023-10-17T21:18:41.449087Z" + } + }, + "id": "5f15e066ec067e2" + }, + { + "cell_type": "markdown", + "source": [ + "This mirrors how GROMACS topology files are defined, whereby individual species are parameterised and then a count of how many of each should be present is specified. This avoids the need to store multiple copies of the same parameters for each copy of a given molecule.\n", + "\n", + "We can then define the coordinates of our dimers:" + ], + "metadata": { + "collapsed": false + }, + "id": "8a5e68185c0e86ce" + }, + { + "cell_type": "code", + "execution_count": 4, + "outputs": [ + { + "data": { + "text/plain": "torch.Size([40, 8, 3])" + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "water_conformer = torch.tensor(water.conformers[0].m_as(openff.units.unit.angstrom))\n", + "tip4p_conformer = fitlib.add_v_site_coords(\n", + " tip4p_topology.v_sites, water_conformer, tip4p_tensor_ff\n", + ")\n", + "\n", + "tip4p_conformers = torch.stack(\n", + " [\n", + " torch.vstack([tip4p_conformer, tip4p_conformer + torch.tensor(1.5 + i * 0.05)])\n", + " for i in range(40)\n", + " ]\n", + ")\n", + "tip4p_conformers.shape" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.467461Z", + "start_time": "2023-10-17T21:18:41.453597Z" + } + }, + "id": "ed6917e11f537604" + }, + { + "cell_type": "markdown", + "source": [ + "For simplicity, we have created 40 dimer conformers, with a separation ranging from 1.5-3.5 Å by crudely shifting our initial conformer along the x-axis. \n", + "\n", + "**Note:** Conformers should either be tensor with a shape of `(n_particles, 3)` or `(n_conformers, n_particles, 3)`, and units of Å._\n", + "\n", + "From the shape we can clearly see there are 40 conformers, each with coordinates for 8 particles (i.e. 3 for each water molecule + 1 virtual site on each)." + ], + "metadata": { + "collapsed": false + }, + "id": "64dec87dff8bd042" + }, + { + "cell_type": "markdown", + "source": [ + "The energy each dimer can then be directly evaluated and plotted" + ], + "metadata": { + "collapsed": false + }, + "id": "a08299ce29b22a20" + }, + { + "cell_type": "code", + "execution_count": 5, + "outputs": [ + { + "data": { + "text/plain": "
", + "image/png": "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" + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "tip4p_energies = fitlib.compute_energy(tip4p_dimer, tip4p_tensor_ff, tip4p_conformers)\n", + "\n", + "from matplotlib import pyplot\n", + "\n", + "pyplot.plot(tip4p_energies, label=\"tip4p\")\n", + "pyplot.ylabel(\"Energy [kcal / mol]\");" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.786176Z", + "start_time": "2023-10-17T21:18:41.464803Z" + } + }, + "id": "2ac831ea0b442177" + }, + { + "cell_type": "markdown", + "source": [ + "The above can easily be repeated using the TIP3P water model, allowing us to compare the dimer energy curves." + ], + "metadata": { + "collapsed": false + }, + "id": "ad55d105cc532449" + }, + { + "cell_type": "code", + "execution_count": 6, + "outputs": [ + { + "data": { + "text/plain": "
", + "image/png": "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" + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "tip3p_interchange = openff.interchange.Interchange.from_smirnoff(\n", + " openff.toolkit.ForceField(\"tip3p.offxml\"), water.to_topology()\n", + ")\n", + "\n", + "tip3p_tensor_ff, [tip3p_tensor_topology] = fitlib.converters.convert_interchange(\n", + " tip3p_interchange\n", + ")\n", + "tip3p_dimer = fitlib.TensorSystem(\n", + " [tip3p_tensor_topology], n_copies=[2], is_periodic=False\n", + ")\n", + "\n", + "tip3p_conformers = torch.stack(\n", + " [\n", + " torch.vstack([water_conformer, water_conformer + torch.tensor(1.5 + i * 0.05)])\n", + " for i in range(40)\n", + " ]\n", + ")\n", + "\n", + "tip3p_energies = fitlib.compute_energy(tip3p_dimer, tip3p_tensor_ff, tip3p_conformers)\n", + "\n", + "pyplot.plot(tip3p_energies, label=\"tip3p\")\n", + "pyplot.plot(tip4p_energies, label=\"tip4p\")\n", + "\n", + "pyplot.ylabel(\"Energy [kcal / mol]\")\n", + "pyplot.legend();" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:41.963940Z", + "start_time": "2023-10-17T21:18:41.789077Z" + } + }, + "id": "f15d2ad0a937d942" + }, + { + "cell_type": "markdown", + "source": [ + "A further advantage of storing our applied force field parameters in fitlib form is the ability to compute only the energy due to a particular handler (e.g. only LJ energies). " + ], + "metadata": { + "collapsed": false + }, + "id": "35f892abe7da6eb3" + }, + { + "cell_type": "code", + "execution_count": 7, + "outputs": [ + { + "data": { + "text/plain": "
", + "image/png": "iVBORw0KGgoAAAANSUhEUgAAAioAAAGdCAYAAAA8F1jjAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjcuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8pXeV/AAAACXBIWXMAAA9hAAAPYQGoP6dpAABCT0lEQVR4nO3deZRU9Z3//9etpaub3tibbmixAdkUFMEFd0UwioqaGLdJMM4vYxI04DImxBjM/GLQJF+MRmPEcZz4dSImERPHiUaNLC6DyiaIoAgoSzc0a+9V1VX3fv+4VdXV0NBVUNW3qvr5OOeeW3VvdfX7eo39yme7hmVZlgAAADKQy+kCAAAADoegAgAAMhZBBQAAZCyCCgAAyFgEFQAAkLEIKgAAIGMRVAAAQMYiqAAAgIzlcbqAY2Gapqqrq1VcXCzDMJwuBwAAJMCyLDU0NKiiokIu15HbTLI6qFRXV6uystLpMgAAwFHYtm2bBg0adMTPZHVQKS4ulmRfaElJicPVAACARNTX16uysjL2d/xIsjqoRLt7SkpKCCoAAGSZRIZtMJgWAABkLIIKAADIWAQVAACQsQgqAAAgYxFUAABAxiKoAACAjEVQAQAAGYugAgAAMhZBBQAAZCyCCgAAyFgEFQAAkLEIKgAAIGNl9UMJ02bHSmntn6Vex0tn/IvT1QAA0G3RotKRfZulZY9L6192uhIAALo1gkpHCvvZ+8ZaZ+sAAKCbI6h0pKi/vW8iqAAA4CSCSkeKyux9y34pFHS2FgAAujGCSkfye0quyDjjpt2OlgIAQHdGUOmIyyUV0v0DAIDTCCqHU8SAWgAAnEZQOZxoiwpBBQAAxxBUDic6oLZxl7N1AADQjRFUDifa9cNgWgAAHENQORy6fgAAcBxB5XCKCCoAADiNoHI4rE4LAIDjCCqHQ9cPAACOI6gcTrRFxX9ACgUcLQUAgO6KoHI4Bb0kl9d+zcwfAAAc4WhQuf/++2UYRrttwIABTpbUxjCkQlanBQDASR6nCzjxxBP15ptvxt673W4HqzlIUX+poZqgAgCAQxwPKh6PJ3NaUQ7GzB8AABzl+BiVjRs3qqKiQlVVVbr++uu1efPmw342EAiovr6+3ZZWrKUCAICjHA0qZ5xxhp599ln9/e9/11NPPaWdO3fqrLPO0t69ezv8/Ny5c1VaWhrbKisr01sgU5QBAHCUYVmW5XQRUU1NTRo6dKjuuece3XnnnYecDwQCCgTapgrX19ersrJSdXV1KikpSX1By56QXvuhdOLV0rX/mfrvBwCgG6qvr1dpaWlCf78dH6MSr7CwUGPGjNHGjRs7PO/z+eTz+bquoFjXD9OTAQBwguNjVOIFAgGtX79e5eXlTpdii3X97HK2DgAAuilHg8rdd9+tJUuWaMuWLXr//ff1ta99TfX19Zo+fbqTZbVh1g8AAI5ytOtn+/btuuGGG7Rnzx7169dPZ555ppYtW6bBgwc7WVab2DL6dVKrX/LmO1sPAADdjKNBZcGCBU7++s7l95TceVI4aC+j3zPNs4wAAEA7GTVGJePEL6NP9w8AAF2OoNIZFn0DAMAxBJXOsOgbAACOIah0poiuHwAAnEJQ6UxRmb2nRQUAgC5HUOkMXT8AADiGoNKZ2KJvLKMPAEBXI6h0pohl9AEAcApBpTOFPJgQAACnEFQ6E21RCUSW0QcAAF2GoNKZ/FJ7GX2JKcoAAHQxgkpnDIPuHwAAHEJQSURs5g8tKgAAdCWCSiKY+QMAgCMIKomIPkGZrh8AALoUQSURsWX0aVEBAKArEVQSwRgVAAAcQVBJBF0/AAA4gqCSCLp+AABwBEElETyYEAAARxBUEhFbRr9eam1xthYAALoRgkoifCWS22e/bmRALQAAXYWgkgjDoPsHAAAHEFQSFVudlhYVAAC6CkElUYUsow8AQFcjqCSqKLKWCl0/AAB0GYJKomJrqdD1AwBAVyGoJIquHwAAuhxBJVF0/QAA0OUIKomi6wcAgC5HUElUIdOTAQDoagSVREW7foINLKMPAEAXIagkylciefLt17SqAADQJQgqiTIMun8AAOhiBJVkxJ73Q1ABAKArEFSSUcRaKgAAdCWCSjIKIwNqG1lLBQCArkBQSUZ0LRW6fgAA6BIElWTQ9QMAQJfyOF1AJgqGTNXUtci0pKq+hW0n6PoBAKBL0aLSgT+v2K7zf7lYP3vlk/Yn6PoBAKBLEVQ6UNHTXtitus7f/kQR66gAANCVCCodqOhZIEmqPnDQUvnRrp9goxRs7uKqAADofggqHSgvtVtU6lpa1RwMtZ3wFUseO8TQ/QMAQPoRVDpQnO9Vcb49zrj6QFz3j2G0PZyQ7h8AANKOoHIYFaV2y0lN3cHdP4xTAQCgqxBUDqM8OqD24HEqzPwBAKDLEFQOo7w0OqD24Jk/dP0AANBVCCqHMTDSonJI10+0RYWgAgBA2hFUDuOwLSrRKcp0/QAAkHYZE1Tmzp0rwzA0a9Ysp0uRFDdG5ZAWFQbTAgDQVTIiqHz44YeaP3++xo4d63QpMbFZPwf8siyr7QRdPwAAdBnHg0pjY6NuuukmPfXUU+rVq5fT5cQMiCz61tIaVl1La9uJQgbTAgDQVRwPKjNmzNDUqVN18cUXd/rZQCCg+vr6dlu65Hvd6luUJ0naET9FOdr109okBZvS9vsBAIDDQWXBggVauXKl5s6dm9Dn586dq9LS0thWWVmZ1vrK47p/YvKKJG8P+zWtKgAApJVjQWXbtm2aOXOmnnvuOeXn5yf0M7Nnz1ZdXV1s27ZtW1prjD7zp90UZcOg+wcAgC7iceoXr1ixQrW1tRo/fnzsWDgc1tKlS/XYY48pEAjI7Xa3+xmfzyefz9dlNcaeolx38KJv/aUDXzJFGQCANHMsqEyaNElr165td+xb3/qWRo4cqR/84AeHhBQnVHS2jD4tKgAApJVjQaW4uFgnnXRSu2OFhYXq06fPIced0uEYFYmuHwAAuojjs34yWUVni77R9QMAQFo51qLSkcWLFztdQjvRMSq76v0Km5bcLsM+weq0AAB0CVpUjqB/cb7cLkOtYUt7GgNtJwoJKgAAdAWCyhG4XYbKiu1ZRu0G1EYH09L1AwBAWhFUOlEe6f6piZ+iXBQdTLvbgYoAAOg+CCqdiK2lEt+iUhi3jH6g0YGqAADoHggqnagoja6lEtei4iuSvIX2a7p/AABIG4JKJzpcRl+i+wcAgC5AUOnEYZfRj8382dXFFQEA0H0QVDrR4RgViUXfAADoAgSVTkS7fvY0BhQMmW0nYou+0fUDAEC6JLQy7aOPPpr0F3/rW99ScXFx0j+XaXoX5snncSkQMrWr3q/K3j3sE3T9AACQdgkFlVmzZmnQoEEJP9F427Ztuvzyy3MiqBiGoYqeBdqyp0nVB1ragkqs64cWFQAA0iXhZ/0sX75c/fv3T+izuRBQ4pWX5ttBJX7mTxEtKgAApFtCY1TmzJmjoqKihL/0Rz/6kXr37n3URWWa8tLogNq4mT887wcAgLRLqEVlzpw5SX3p7Nmzj6qYTFXRs4O1VOK7fixLMgwHKgMAILcx6ycB0SnKNfEtKtGg0tosBVlGHwCAdEioRWXcuHEyEmwxWLly5TEVlImiU5R3xK+lklco5RXZIaWxVvLl1rgcAAAyQUJB5aqrrkpzGZmtoqMnKEtSYT87qDTtlvoMdaAyAAByW1rGqOSaaItKXUurmoMh9ciL/GMr6i/t38LMHwAA0iTh6ckHW7FihdavXy/DMDR69GiNGzculXVllOJ8r4rzPWrwh1R9wK9h/SMzoIqY+QMAQDolHVRqa2t1/fXXa/HixerZs6csy1JdXZ0uvPBCLViwQP369UtHnY6rKC3Qp/4GVR9oaQsqhSz6BgBAOiU96+f2229XfX291q1bp3379mn//v36+OOPVV9fr+9///vpqDEjlB9pijJdPwAApEXSLSqvvfaa3nzzTY0aNSp2bPTo0Xr88cc1ZcqUlBaXSTpc9I0HEwIAkFZJt6iYpimv13vIca/XK9M0O/iJ3DCwoxaVWNcPY1QAAEiHpIPKRRddpJkzZ6q6ujp2bMeOHbrjjjs0adKklBaXSY7cokLXDwAA6ZB0UHnsscfU0NCg448/XkOHDtWwYcNUVVWlhoYG/eY3v0lHjRkhOkal4wcTRpbRBwAAKZX0GJXKykqtXLlSb7zxhjZs2CDLsjR69GhdfPHF6agvYwyMW0bfsix7pd5o10+oxV74jdVpAQBIqaNeR2Xy5MmaPHlyKmvJaAMii761tIZV19Kqnj3ypLweLKMPAEAaHVVQ+eCDD7R48WLV1tYeMoB23rx5KSks0/g8bvUtytOexqB2HGixg4pkd//siwQVltEHACClkg4qP//5z/XjH/9YI0aMUFlZWbuHFSb64MJsVV5aoD2NQdUc8OvEilL7YGF/ad9mBtQCAJAGSQeVRx55RP/xH/+hm2++OQ3lZLaKnvlau6Ou40XfWJ0WAICUS3rWj8vl0tlnn52OWjJedIryjg6nKLOWCgAAqZZ0ULnjjjv0+OOPp6OWjFdxpEXf6PoBACDlku76ufvuuzV16lQNHTpUo0ePPmSV2oULF6asuEwTbVGp6ahFha4fAABSLumgcvvtt2vRokW68MIL1adPn5wfQBuvIrKWSseLvtH1AwBAqiUdVJ599lm9+OKLmjp1ajrqyWjRrp+ddX6FTUtuV9yibwQVAABSLukxKr1799bQod1zvZD+xflyuwyFTEt7GgP2waK4BxOyjD4AACmVdFC5//77NWfOHDU3N6ejnozmdhkqK/ZJkqoPRLp/okEl5JcCDQ5VBgBAbkq66+fRRx/Vpk2bVFZWpuOPP/6QwbQrV65MWXGZqKJngarr/Kqp82ucJHkLpLxiKdhgd//klzhdIgAAOSPpoHLVVVeloYzsUd6zQPpyf1uLihRZRr/B7v7pO8y54gAAyDFJB5U5c+ako46sURF5OGF1/BTl4nJp3yapbodDVQEAkJuSHqPS3ZWXdrDoW+8qe79vkwMVAQCQuwgqSWpbSyWuRaVPpLtnL0EFAIBUIqgkKRZU4seo9IlM1977uQMVAQCQuwgqSYp2/expDCgYMu2DvSNBZd8m1lIBACCFEg4qEydO1EMPPaT169ens56M17swTz6PS5Yl7aqPdP9Ex6j466Tmfc4VBwBAjkk4qHznO9/RBx98oNNPP13Dhw/Xv/7rv+rtt9+W1c1aEAzDOLT7x1sglQyyXzOgFgCAlEk4qEyfPl0vvvii9uzZo1//+teqr6/Xddddp/79++vmm2/WSy+91G1Wq412/7R7OGGfIfaeAbUAAKRM0mNUfD6fLrvsMj355JOqrq7WK6+8ooEDB+onP/mJ+vbtq8svv1zvvvtuOmrNGOWl0RaVuJk/8eNUAABAShzzYNozzjhDDzzwgNauXau1a9dq0qRJqqmpSUVtGWtgzw7WUolNUWbmDwAAqZL0yrRHMnToUN1xxx2p/MqMVN6zgxaV2BRlWlQAAEgVR6cnP/HEExo7dqxKSkpUUlKiiRMn6tVXX3WypITExqjEr6US6/rZzBRlAABSxNGgMmjQID344INavny5li9frosuukjTpk3TunXrnCyrU9FZPzXxq9P2Ol4yXFKw0X6KMgAAOGaOBpUrrrhCl112mYYPH67hw4frgQceUFFRkZYtW+ZkWZ2KtqjUtbSqKRCyD3rypNJK+zUDagEASImMWZk2HA5rwYIFampq0sSJEzv8TCAQUH19fbvNCcX5XhXn28N72g+oZZwKAACplNBg2jvvvDPhL5w3b15SBaxdu1YTJ06U3+9XUVGRXnrpJY0ePbrDz86dO1c//elPk/r+dKkoLdCn/gZVH/BrWP9i+2DvodKmt2hRAQAgRRIKKqtWrUroywzDSLqAESNGaPXq1Tpw4IBefPFFTZ8+XUuWLOkwrMyePbtdaKqvr1dlZWXSvzMVynvm69NdDUxRBgAgjRIKKosWLUpbAXl5eRo2zP4DP2HCBH344Yd65JFH9OSTTx7yWZ/PJ5/Pl7ZaklFxxCnKmx2oCACA3JMxY1SiLMtSIBBwuoxOVXQ4RTmyjP6+zZJpOlAVAAC55agWfPvwww/1pz/9SVu3blUwGGx3buHChQl/z49+9CNdeumlqqysVENDgxYsWKDFixfrtddeO5qyulR0Gf12U5R7DpZcHinUIjXUSKUDHaoOAIDckHSLyoIFC3T22Wfrk08+0UsvvaTW1lZ98skneuutt1RaWprUd+3atUvf+MY3NGLECE2aNEnvv/++XnvtNU2ePDnZsrpcec8OHkzo9thhRWJALQAAKZB0i8rPf/5zPfzww5oxY4aKi4v1yCOPqKqqSrfeeqvKy8uT+q6nn3462V+fMQZGF3074JdlWW0DifsMtUPK3k1S1XkOVggAQPZLukVl06ZNmjp1qiR7cGtTU5MMw9Add9yh+fPnp7zATDUgMkalpTWsA82tbSeiS+kz8wcAgGOWdFDp3bu3GhoaJEkDBw7Uxx9/LEk6cOCAmpubU1tdBvN53OpblCfpoO6fPnHP/AEAAMck6aBy7rnn6o033pAkff3rX9fMmTP17W9/WzfccIMmTZqU8gIzWUVc908Mq9MCAJAySY9Reeyxx+T323+YZ8+eLa/Xq3feeUfXXHON7rvvvpQXmMnKS/O1Zntd+0Xfol0/+7dIZlhyuZ0pDgCAHJB0UOndu3fstcvl0j333KN77rknpUVli+gU5R3xLSqlgyR3nhQOSnXbpV6DHaoOAIDsl3TXz9/+9jf9/e9/P+T466+/rldffTUlRWWLisgU5XYtKi631KvKfs0UZQAAjknSQeWHP/yhwuHwIcdN09QPf/jDlBSVLTocoyIxTgUAgBRJOqhs3LixwwcGjhw5Up9/3r2m5LZ1/bS0PxFdSp+gAgDAMUk6qJSWlmrz5kOn3n7++ecqLCxMSVHZItr1s6ver7BptZ2ITVEmqAAAcCySDipXXnmlZs2apU2b2v4If/7557rrrrt05ZVXprS4TNe/OF9ul6GQaWlPY9yDFPvYT4OmRQUAgGOTdFD55S9/qcLCQo0cOVJVVVWqqqrSqFGj1KdPH/3qV79KR40Zy+0yNKCko6coR1pUDnwphUMOVAYAQG5IenpyaWmp3nvvPb3xxhv66KOPVFBQoLFjx+q887rnc23KS/O140CLqg/4Ne64yMHicslTYD9F+cCXbV1BAAAgKUkHlW3btqmyslJTpkzRlClT2p1btmyZzjzzzJQVlw3KexZIX+4/aIqyyx5QW7vOXkqfoAIAwFFJuutn8uTJ2rt37yHH3333XX3lK19JSVHZpKI02vVz8BTl6Myf7jUTCgCAVDqqZ/1MmTIl9mBCSVq6dKkuu+wyzZkzJ6XFZYPYWip1B09RZi0VAACOVdJBZf78+aqqqtLUqVPl9/u1aNEiTZ06Vf/2b/+mO+64Ix01ZrTy0g4G00pMUQYAIAWSDiqGYej5559Xfn6+Jk2apCuvvFJz587VzJkz01Ffxou2qFTXHdz1wxRlAACOVUKDadesWXPIsTlz5uiGG27QP/3TP+m8886LfWbs2LGprTDDRVtU9jQGFAyZyvNEsl+066dumxQKSp48hyoEACB7JRRUTjnlFBmGIctqW301+v7JJ5/U/PnzZVmWDMPo8DlAuax3YZ58HpcCIVO76v2q7N3DPlHUX8orkoKN0v4vpH7DHa0TAIBslFBQ2bJlS7rryFqGYaiiZ4G27GnSjgMtbUHFMOwpyjvX2DN/CCoAACQtoaAyePDgdNeR1Y7r3UNb9jRp0+5GnTmkT9uJPkPtoMKAWgAAjkpCg2lffvlltba2Jvylf/vb39TS0tL5B3PEyPJiSdKGmob2J5iiDADAMUkoqFx99dU6cOBAwl96/fXXq6am5mhryjqjy0skSetr6tufYIoyAADHJKGuH8uydPPNN8vn8yX0pX6/v/MP5ZBRkaCyYWdDbFCxpLgpypsdqgwAgOyWUFCZPn16Ul960003qaSk5KgKykZVfQuV53apMRDS9v1xA2qjXT/126XWFslb4FyRAABkoYSCyjPPPJPuOrKa1+3SCWVFWlddr09q6tuCSo/eUn6p5K+T9m2RykY7WygAAFkm6ZVp0bGRAyLdP/EDag0jbkAtDycEACBZBJUUGRWZ+cOAWgAAUoegkiKxmT87DwoqTFEGAOCoEVRSZGQkqHy5t1lNgVDbiViLCjN/AABIVtJBheX0O9a7ME9lJfb07Q0748ap9KFFBQCAo5V0UBk2bJguvPBCPffcc91uvZTOxAbUxnf/RLt+GndKgUYHqgIAIHslHVQ++ugjjRs3TnfddZcGDBigW2+9VR988EE6ass6ozpaobagp9Qj8vwfBtQCAJCUpIPKSSedpHnz5mnHjh165plntHPnTp1zzjk68cQTNW/ePO3evTsddWaFtpk/PPMHAIBUOOrBtB6PR1dffbX++Mc/6qGHHtKmTZt09913a9CgQfrmN7/ZrZ71ExVtUfl0Z4NM02o7wRRlAACOylEHleXLl+t73/ueysvLNW/ePN19993atGmT3nrrLe3YsUPTpk1LZZ1ZYchBS+nHxFpUmPkDAEAyElpCP968efP0zDPP6NNPP9Vll12mZ599VpdddplcLjvzVFVV6cknn9TIkSNTXmym88Qtpb9+Z72O6xNZSr/PEHtPiwoAAElJukXliSee0I033qitW7fqL3/5iy6//PJYSIk67rjj9PTTT6esyGzS4YDa2FOUCSoAACQj6RaVjRs3dvqZvLy8pJ+4nCs6DCq9Iy0qzXuklgP2TCAAANCppIPKmjVrOjxuGIby8/N13HHHyefzHXNh2WrUAHvmT7tF33zFUlGZ1LjL7v4ZON6h6gAAyC5JB5VTTjlFhmEc9rzX69V1112nJ598Uvn5+cdUXDYaFbeUfmMgpCJf5B9x76F2UNm7maACAECCkh6j8tJLL+mEE07Q/PnztXr1aq1atUrz58/XiBEj9Ic//EFPP/203nrrLf34xz9OR70Zr1dhngaU2AHt0/gVahlQCwBA0pJuUXnggQf0yCOP6JJLLokdGzt2rAYNGqT77rtPH3zwgQoLC3XXXXfpV7/6VUqLzRYjy4u1s96v9TUNGj+4t32QRd8AAEha0i0qa9eu1eDBgw85PnjwYK1du1aS3T3UHRd8i+p45g+LvgEAkKykg8rIkSP14IMPKhgMxo61trbqwQcfjK2dsmPHDpWVlaWuyiwzsqMBtbEWlc8ly+rgpwAAwMGS7vp5/PHHdeWVV2rQoEEaO3asDMPQmjVrFA6H9corr0iSNm/erO9973spLzZbjI60qGyoqZdpWnK5jLYpyv46qXmfVNjHwQoBAMgOSQeVs846S1988YWee+45ffbZZ7IsS1/72td04403qrjYbkn4xje+kfJCs0lV30LleVxqCoa1bX+zBvcplPJ6SCUDpfoddvcPQQUAgE4lFVRaW1s1YsQIvfLKK/rOd76Trpqynsft0vCyIn28o17raxrsoCLZrSr1O+wBtZWnO1skAABZIKkxKl6vV4FA4IjrqMA2agADagEAOFZJD6a9/fbb9dBDDykUCqWjnpwxMjpOJX4tFaYoAwCQlKTHqLz//vv6xz/+oddff11jxoxRYWFhu/MLFy5M+Lvmzp2rhQsXasOGDSooKNBZZ52lhx56SCNGjEi2rIwzqtwer7O+Jm7mDy0qAAAkJemg0rNnT331q19NyS9fsmSJZsyYodNOO02hUEj33nuvpkyZok8++eSQAJRtol0/W/c1q8HfquJ8b1yLymZ7ijJdaAAAHFHSQeWZZ55J2S9/7bXXDvnu/v37a8WKFTrvvPNS9nucEF1Kf2e9X5/tiqxQ27tKkiEFG6TGWqm4+641AwBAIpIeoyJJoVBIb775pp588kk1NNhdG9XV1WpsbDymYurq6iRJvXv37vB8IBBQfX19uy2TRbt/Pol2/3h8Us9K+zXdPwAAdCrpoPLll19qzJgxmjZtmmbMmKHdu3dLkn7xi1/o7rvvPupCLMvSnXfeqXPOOUcnnXRSh5+ZO3euSktLY1tlZeVR/76uMLKjpfQZUAsAQMKSDiozZ87UhAkTtH//fhUUFMSOX3311frHP/5x1IXcdtttWrNmjZ5//vnDfmb27Nmqq6uLbdu2bTvq39cVRsWtUBvDgFoAABKW9BiVd955R++++67y8vLaHR88eLB27NhxVEXcfvvtevnll7V06VINGjTosJ/z+Xzy+XxH9TucMLq87Zk/bUvp06ICAECikm5RMU1T4XD4kOPbt2+PLaGfKMuydNttt2nhwoV66623VFVVlWw5Ge34PvZS+s2RpfQltbWo7P3cucIAAMgSSQeVyZMn69e//nXsvWEYamxs1Jw5c3TZZZcl9V0zZszQc889pz/84Q8qLi7Wzp07tXPnTrW0tCRbVkbyuF0aURZdTyXS/VMWGX+z+1MpcGyDjwEAyHVJB5WHH35YS5Ys0ejRo+X3+3XjjTfq+OOP144dO/TQQw8l9V1PPPGE6urqdMEFF6i8vDy2vfDCC8mWlbFGDjho5k/pQKlkkGSFpR3LHawMAIDMl/QYlYqKCq1evVrPP/+8Vq5cKdM09c///M+66aab2g2uTYRlWcn++qzT4YDa486QPt4ubX1fGnKBM4UBAJAFkg4qklRQUKBbbrlFt9xyS6rryTnRoLI+/pk/lWdKH78obVvmUFUAAGSHowoqn332mRYvXqza2lqZptnu3E9+8pOUFJYroou+bdvX0raU/nFn2Ce3L5fMsORyO1ghAACZK+mg8tRTT+m73/2u+vbtqwEDBsiIe16NYRgElYP07JGn8tJ81dT59enOBk04vrfU/0Qpr0gK1Eu166UBHS9wBwBAd5d0UPnZz36mBx54QD/4wQ/SUU9OGjmgWDV1fq2vqbeDitsjDZogbV5sd/8QVAAA6FDSs37279+va6+9Nh215Ky2cSoNbQcrz7T3W993oCIAALJD0kHl2muv1euvv56OWnLWqI6e+RMdp8KAWgAADivprp9hw4bpvvvu07JlyzRmzBh5vd5257///e+nrLhcER1Q+2n8UvoDJ0iGSzqwVaqvkUrKHa4SAIDMk3RQmT9/voqKirRkyRItWbKk3TnDMAgqHTi+T6F8kaX0t+5r1vF9C6X8EntQ7a61dqvKiVc7XSYAABkn6aCyZcuWdNSR0zxul0YMKNaa7XVaX1NvBxXJ7v7ZtdYep0JQAQDgEEmPUcHRiS6l3+GAWsapAADQoYSDyujRo7Vv377Y+3/5l3/R7t27Y+9ra2vVo0eP1FaXQ444oLZmjRRscqAqAAAyW8JBZcOGDQqFQrH3CxYsUENDW+uAZVny+/2prS6HjBzQQVAprZSKKyIPKFzpUGUAAGSuo+766eiBgvGr1KK90ZEWle37W1Tvb7UPGgbTlAEAOALGqHSR0h5eVZTmS7KnKcew8BsAAIeVcFAxDOOQFhNaUJIz8kjjVLZ/IB30gEcAALq7hKcnW5alSZMmyeOxf6SlpUVXXHGF8vLyJKnd+BV0bFR5sd7aUKv1NXEtKmVjJG8PyV8n7d4glY12rkAAADJMwkFlzpw57d5PmzbtkM989atfPfaKcliHA2rdHmngeOmLt+1xKgQVAABijjqoIHnRKcrtltKXpOPOtIPK1velCbc4WCEAAJmFwbRdqKqvvZR+S2tYX+5rbjvBwm8AAHSIoNKF3C5DI6Ir1MZ3/1SeJsmQ9n8hNexypDYAADIRQaWLjYqMU9kQH1TyS6X+kbEp25imDABAFEGli40st1tUPomf+SPFLfxGUAEAIIqg0sWiK9Su2X6g/eq+sYXfGKcCAEBUwrN+Hn300c6/zOPRgAEDdM4556h///7HVFiuOrmypwq8btU2BLS+pkGjK+zg0vaAwo+k1hbJW+BckQAAZIiEg8rDDz/c6WdM09TevXtlmqaee+45XXPNNcdUXC7K97p19rA+enN9rRZ9WtsWVHoOlooGSI077QcUHn+2s4UCAJABEg4qW7ZsSehzpmnqwQcf1L333ktQOYwLRvTXm+trtfjTWs24cJh90DCkytOl9S/b05QJKgAApG6MyrZt23TLLbfI5XLpm9/8pvbs2ZOqr845F4zoJ0la8eV+1TW3tp04jgcUAgAQL2VBZd++ffr9738vSRo0aJB2796dqq/OOYN69dDwsiKZlrR0Y9w/p9jCb+/zgEIAAMSsH8dcOMIebLzo09q2g+VjJU+B5D8g7d3oTGEAAGQQgopDLogElSWf7pZpRqYpu732AwolpikDACCCimMmHN9LRT6P9jYFtWZHXdsJFn4DACAm4Vk/nc3gOXDgwLHW0q143S6de0JfvfrxTi3aUKtTKnvaJ1j4DQCAmIRbVEpLS4+4DR48WN/85jfTWWvOiY5TWRw/TqXyNHu/b5PUyIBkAED3lnCLyjPPPJPOOrql8yPTlD/aXqfdDQH1K/ZJBb2kfqOk3evt7p9RlztcJQAAzmGMioPKSvJ1YmRl2qWfxbWexMap0P0DAOjeCCoO63CacmUkqLDwGwCgmyOoOOzCkXb3z9LPdisUjizyFg0qNaulVr8zhQEAkAEIKg47pbKXevbwqt4f0qptB+yDvYdIhf2kcNAOKwAAdFMEFYe5XYbOH263qizaEOn+MYy47h/GqQAAui+CSgZoG6cSP6A27rk/AAB0UwSVDHDe8H4yDGl9Tb121kXGpMQ/oNCynCsOAAAHEVQyQO/CvNjKtLHF38pPljz5UvNeae/nzhUHAICDCCoZ4pBpyp48qeJU+zXjVAAA3RRBJUNEg8o7G/coEArbB1n4DQDQzRFUMsSJFSXqW+RTUzCs5V/stw+y8BsAoJsjqGQIl8vQBSMOmqYcDSp7N0pNex2qDAAA5xBUMsgh41R69Jb6DrdfM00ZANANEVQyyDkn9JXbZWjT7iZt3dtsHzz+XHu/4RXnCgMAwCEElQxSWuDV+MG9JEmLP4u0qoy51t5/8lcp2OxQZQAAOIOgkmFi3T/RcSrHnSn1HCwFG6UN/+NgZQAAdD1Hg8rSpUt1xRVXqKKiQoZh6C9/+YuT5WSE6NOU39u0V/7WsP3cn5Ovt0+uWeBgZQAAdD1Hg0pTU5NOPvlkPfbYY06WkVFGlBWrojRfgZCp/90cmekz9jp7v+ktqWGnc8UBANDFHA0ql156qX72s5/pmmuucbKMjGIYhi4YaXf/LI52//QZKg06XbJMae2fHawOAICulVVjVAKBgOrr69ttuSj+acpW9IGE0e6fj+j+AQB0H1kVVObOnavS0tLYVllZ6XRJaXHW0D7Kc7u0dV+zNu9psg+eeLXkzpN2rZV2rXO2QAAAukhWBZXZs2errq4utm3bts3pktKi0OfRGUN6S4qb/dOjtzT8Evs1rSoAgG4iq4KKz+dTSUlJuy1XXXDwKrWSNDbS/bP2T5IZdqAqAAC6VlYFle7kwshzfz7Ysk+NgZB98IQpUkEvqaFG2rLEweoAAOgajgaVxsZGrV69WqtXr5YkbdmyRatXr9bWrVudLCsjVPUt1OA+PdQatvTu53vsg5486aSv2q/p/gEAdAOOBpXly5dr3LhxGjdunCTpzjvv1Lhx4/STn/zEybIygmEYsdk/i+O7f06+wd6v/28p0OhAZQAAdB1Hg8oFF1wgy7IO2f7zP//TybIyxgWR7p9FG+KmKQ8cL/UeKrU222EFAIAcxhiVDHbmkD7K97q0s96vDTsb7IMsqQ8A6EYIKhks3+vW2UP7SpL+snpH24mxX7f3m5dIdTs6+EkAAHIDQSXD3XD6cZKkPyzbqgZ/q32w1/HScWdJsuypygAA5CiCSoa7aGR/De1XqIZASM9/EDcbKn5J/ej4FQAAcgxBJcO5XIZuPW+oJOnpd7YoGDLtE6OnSW6ftHu9tHONgxUCAJA+BJUsMG1chfoX+7SrPqC/RseqFPSURl5mv2ZNFQBAjiKoZAGfx61bzqmSJM1fulmmGenqiV9SPxxyqDoAANKHoJIlbjzjOBX5PNpY26jFn0UWgBs2SerRV2raLW16y9kCAQBIA4JKlijJ9+qmM+wZQL9bstk+6PZKY75mv2ZNFQBADiKoZJFvnV0lr9vQB1v2aeXW/fbB6OyfDf8j+eudKw4AgDQgqGSRAaX5mnbKQEnS/GirSvkpUt8RUsgvffJX54oDACANCCpZ5l/OGyJJ+vsnO7V5d+NBS+q/4GBlAACkHkElywwvK9akkf1lWdJTb2+xD479uiRD+uJt6cDWI/48AADZhKCShW49314A7sWV27W7ISCVDpKqzrVPrvmjg5UBAJBaBJUsdNrxvTTuuJ4Khkz9/r0v7INjWVIfAJB7CCpZyDDaltV/9n+/UFMgJI2+UvIUSHs3StUrHa4QAIDUIKhkqcmjyzSkb6Hq/SEt+HCb5CuWRl1un2RJfQBAjiCoZCm3y9D/d649A+jptzerNWy2X1LfX+dgdQAApAZBJYtdc+pA9S3KU3WdX6+sqZaGXCD1HS617JeW/MLp8gAAOGYElSyW73XrW2fbDyt8cslmWS63dMlc++T7v5N2f+ZgdQAAHDuCSpb7pzMGq0eeWxt2Nmjpxj3SCRdLwy+VzJD099nMAAIAZDWCSpYr7eHVDafbDyt8cskm++AlD0juPOnzN6XP/u5gdQAAHBuCSg645ZwqeVyG3tu0V2u2H5D6DJXO/J598u+zpVDA0foAADhaBJUcMLBnga44uUKS9OTSyMMKz7tbKhog7dssLXvCweoAADh6BJUcEX1Y4atra7R1b7O9rsrF99snl/5SatjpXHEAABwlgkqOGFVeovOH95NpSf/+TqRVZex10sAJUrBRevN+R+sDAOBoEFRyyK3n260qCz7YpnXVdZLLJV0aWU/lo+el7csdrA4AgOQRVHLIxCF9dPGoMgXDpm7/wyr7GUCDxkun3GR/4G//Kpmms0UCAJAEgkoOMQxDv/zaWA0oydfmPU267y8f2ycmzZHyiu2HFX70vLNFAgCQBIJKjulVmKdHbxgnlyEtXLVDL67YLhWXSef/q/2BN++X/PWO1ggAQKIIKjno9KremnXxcEnSfX/9WJt2N0pnfFfqPVRqqrVnAQEAkAUIKjlqxoXDdNbQPmoOhjXjv1bKb7mlr0SeA7TsCWnP584WCABAAggqOcrtMvTwdaeoT2GeNuxs0M//tl4afok0bLJkttor1gIAkOEIKjmsrCRf/+frJ0uSnv3fL/XaxzV2q4rLI218XfrsdYcrBADgyAgqOe6CEf11a2TV2nv+vEbbXAOlM75jn/z7bCkUdLA6AACOjKDSDdx9yQidUtlT9f6QZi5YpdZz7pYK+0l7P5fe/53T5QEAcFgElW7A63bpNzeMU3G+Ryu3HtC8t3fZa6tI0pJfSA27nC0QAIDDIKh0E5W9e+ihr46VJD2xeJOWFk6RKsZJwQbpz9+SWlscrhAAgEMRVLqRy8aU66YzjpMk3fmnNdp78f+RfCXSl+9Kf/wm41UAABmHoNLN3Hf5aI0cUKw9jUHNfCsk8/oFkqfAngX00q2SGXa6RAAAYggq3Uy+163HbhynAq9b73y+R098USZd95zk8krrFkqvzJIsy+kyAQCQRFDplob1L9ZPp50oSZr3xmd6WydLX31KMlzSymel139MWAEAZASCSjd17fhBunrcQIVNS9965kM93zReuuJR++T/PiYt/ZWzBQIAIIJKt2UYhuZeM0ZXnlyhkGlp9sK1+rcd42VO+bn9gUU/k5axxgoAwFkElW4s3+vWI9eforsm209a/o93t+iWT0+T/5x77A+89gNp1X85WCEAoLsjqHRzhmHo9kkn6Lc3nap8r0uLP92tKz46W/WnfNv+wMu3SZ/81dkiAQDdFkEFkuw1Vv5061kqK/Fp4+4mnf/RZNUOu1ayTOnP/yx9/qbTJQIAuiGCCmLGDCrVy7edo7GDSrW/JaRz11+lbeWXSGartOCfpK3LnC4RANDNEFTQTllJvl74l4maOqZcgbChi7bcpE2lZ0qhFum/rpVqPnK6RABAN0JQwSEK8tz6zQ3jNHPSCWqVR1N33arPfGOkQL30+yuljxawzgoAoEs4HlR++9vfqqqqSvn5+Ro/frzefvttp0uCJJfL0B2Th+vRG8bJ8hToq3Uztd49QvIfsJfa/6+vSQe2Ol0mACDHORpUXnjhBc2aNUv33nuvVq1apXPPPVeXXnqptm7lD2CmuPLkCr1w60TlF/fSFU336te6QSEjzx5c+/iZ9lorPB8IAJAmhmU514Z/xhln6NRTT9UTTzwROzZq1ChdddVVmjt3bqc/X19fr9LSUtXV1amkpCSdpXZ7NXUtuvX/rtCa7XUaYlTrl76nNV7r7ZODTpOu/I3Uf5SzRQIAskIyf78da1EJBoNasWKFpkyZ0u74lClT9N577zlUFQ6nvLRAL33vbD1y/Sky+p6gr/nv1b2tt6hRBdL2D2X97lxp8YNSKOh0qQCAHOJx6hfv2bNH4XBYZWVl7Y6XlZVp586dHf5MIBBQIBCIva+vr09rjWjP7TI07ZSBunxshV5ZU61H/lGsi3eP0//vfUaTtVJaPFfhj1+Se9pjUuVpTpcLoBsyTUthy1LYtGRG96YOPWYdejx6zrLU7pgZfW9aMk1TphmSZYZlmSGZYVOWGZair62QLNOUZUb39jnLsuxjliXDDMkKh2VZpmSFJdOSrJBMMyzDsuyfsUxZpinJlGGFJdOMfN6UYUW+17Lsta6ssAyZkddm3HH7s9H30c8Y8edln4/uYz8j+5hhWfIMPEUXX/99x+6pY0ElyjCMdu8tyzrkWNTcuXP105/+tCvKwhHEB5b//qhac9+s1F/3/0P3e3+vvns2yHp6skITvi3v5DmSr8jpcoFuyTQttZqmQmFLrWFTrWFLIdNUa6j98ZBpKWxGzoftc+HoZyP7UNj+A95qWgqHwgqHQzLDrVI4KDMUkhUORt63ygwHpXBIRrhVMlvtP6jhVskMSWarjHBIRuS4y2yVrLBcZkgyQzIUlmGG5LJCkX1YhhWWy7Jft20huRSOnDfljrx2y37tlilPdG+E5ZIZOWe2+0x088mUy7B/Jv6zLlntfsZjmE7fVkcs33FAUjcMKn379pXb7T6k9aS2tvaQVpao2bNn684774y9r6+vV2VlZVrrxOG5XYauGjdQl48t18sfnaBb3jxN0xue0lfdb8u7fL4aPv5vuc6/R4WnXiv5ip0uF0i5UNhUIGQqGDIVDJsKtJoKhsMKhOKOx78OhyN7S8GQqdaw2W4fCJlqDYUVCrVKrX4pFJAVDsgKBWSEA3bXajgoIxyQKxyUYQZlhINymUG5zaDcZqtcZlAeq1VuK6Q8o1V5CitPrfIqpDyF5DUi+7gtL3Ksh8Jtn1NIXiMsT+x95LWRQYPnjciWQUy5Ipshy7Djjmm4Iu0TblmGS1bcMctwt+0N+zMyDJmGW5Jhfz7yM4rs7WOGZNjfJ0XfRz8XeW3YPyPDFfuu6Gu5Djoff85wR/7Z2sd6Vpzs5D9S5wfTjh8/Xr/97W9jx0aPHq1p06YxmDYLhcKm/rq6Wv/7+h81y/+4Bhl7JEl++fRF/0nyTfiGjp9wiQyX2+FKkYtaw6ZaWsPyB8Pyt9qvW1rDagmG5Q+FFWi1j/tbw/YWir6294GQ/ToQCivQaoeGQGtIodagjFCzjNYWuUL2ZoT98oT9yrMCylfQ3oxW+RRUvlqVbwQjr+3NZ7Tae7XaW+Sz7d9Ht6DcRnatU2TKkGl4FTY8Mg2PTJe9t1we+4+14ZHl8spyuWUZXvu4yy1Fjtl7r+RySy6P5PLIcHtir+X2yOXySG6v/d+PyN5weeRye2PnDbdbLrdHhsvb9jpyzuW2NxnuyO+J/K7498bBe9ehnzPcksvV8WeNSEhAp5L5++1oUHnhhRf0jW98Q7/73e80ceJEzZ8/X0899ZTWrVunwYMHd/rzBJXMFAqb+u/lG7V/0WM6v/kNDXXVxM5Vq5/W9ZuqvFNv1Lhxp6ok3+tgpehKYdNSczCklmBYTcGwmgIhtbTa++agHSiaW8NqCUbeR0JG+9f2z7e0toWRYLBVRmuT8ky/ehh+FSqgHvKr0PCrQIHYvocC6mEElH+Y1wUKqEBBFRh2+Ii+dzkcGkzDLdOVZ2/uPFlun6y4vdw+yeOT4bFfG548GZH3rsje7W07LnfeQZs3suVJrrjX7jzJ7TnouLfj1/yfDyQpa4KKZC/49otf/EI1NTU66aST9PDDD+u8885L6GcJKpmven+z1rz/pvLXvaBT699SidEcO/eBOVIrel8m35irde5JVRrWv+iw45PQtSzLUiBkqjEQUqM/pMZAKBYoGgMhNQdDagyE1RwIqTEYUnPADhxNwZCaAmE1RY9FQkdzMCR/q92/b8hUDwVUpBYVGS0qjuwL1aIi+VVotO0L5bc3w68itajQ8MeO9TD86qGACoyumWlmGW6Znh6yvAWSJ1/yFkjeAhneHjK8+XJ5CyRvvuSJ7iNbR8c8viPv3XltrwkByEFZFVSOBUEluwRaGrXlnT/Js/Z5Dan/QC7Z/+o1Wz69ap6uJXnnq7nsVJX3L9OQfoUa0q9IQ/oWamDPArlcBJjOWJal5khLRUMkWERDRjRoNAbCagy0qikQVoM/FAsXsdfRzwbDCpsH/6fBUr6CKlazSozmWMAoVrOKjebI8RYVyT5WFH0d2UffF8qfllYKy3BJeYVSXpGMvELJ20PKK5LyekReR49F3scf8xbEve4RCyH263x776b1D0gVggoyX90O7V/2f+X66HmVNn/R7tQms1xrrSqtNYdojTlEmzxD1L9PHw3tV6Qh/Qpj+/7F+Sot8Crf68rKlhjLsuRvNdu1PjRFQkJzZN/ULmQc/DocCyPRwHFItojjkqmiSMgoVbNKjKZY6ChRc1wAid83qdRoUYnRrCI1y6MUDqQ03FJ+iT3QOq/YniGWVxTZF9vBIXasOO5cdCuMBRPlFdotEFn47wHQHRFUkD0sS9q+XKGVzym88R/yNW475COmZehzq6JdePnEGiy/fJKkPI9LpQXedlvPAq9K4t4X53vkcRtyu1xyG4bcLnvzuAy5ovu445ZltZuaGTIthcKmWiP76DTO6BTPQMi0B21GB3C22gMyW1rjjgXt2SDNccHkSMHiYHlqtQOF0awSNanYaDlobweOEqNZvdwt6mm0qDQSRoqsJhVYzZ3/kkQYLjs4+ErsLb+jfdx5X3HHmyefYAF0UwQVZK/mfVL1Sql6lVS9Wlb1Shn11Yd8LCSXaq1eqrVKtdvqqd1WqXarZ9trq6d2y95HA01XM2QqX8HYOAp7cGYgNt4iOuaiWC3q5fGrp9uvUpdfxYa9FapZhVaLelhNKgg3ymOlaCyGp0DKL7UDRX6pvflK2h/zlUj5PTs4VmK3YBAwAByDZP5+O77gG9BOj97SsIvtTZElEhp2STWrI+FllbRjpTxNtaow9qrC2NvpV7a4eqjBVaqg8hQyPArKq5A8CsqjVnnj9m4FLa8C8siQ5DVMeQxTeYa9OJS9poS9gJQntqBUWB6FlW8F5LPs6ap5Zos8ZkBe05/ctZuRrTO+g4JDR0EjfvPFvy+xu0gAIEsQVJD5isuk4kuk4ZfY7y1Latgp1VdLjbsiW23Hr0N+FZjNKjBT1O1xtDwF7QdstusGie8eKWp/LK+ofQDJK7bXcACAboKgguxjGFJJub0diWVJgQY7uDTvlcIBKRyMrO4ZsJf1DkWORbfoORmRxaYiiz25ve3fH7zFZpMUxM0ciRzzFBAuAOAoEVSQuwwj0hJRImmY09UAAI4C/zcPAABkLIIKAADIWAQVAACQsQgqAAAgYxFUAABAxiKoAACAjEVQAQAAGYugAgAAMhZBBQAAZCyCCgAAyFgEFQAAkLEIKgAAIGMRVAAAQMbK6qcnW5YlSaqvr3e4EgAAkKjo3+3o3/Ejyeqg0tDQIEmqrKx0uBIAAJCshoYGlZaWHvEzhpVInMlQpmmqurpaxcXFMgwjpd9dX1+vyspKbdu2TSUlJSn97kzSHa6zO1yjxHXmGq4zd3SHa5SSu07LstTQ0KCKigq5XEcehZLVLSoul0uDBg1K6+8oKSnJ6X+xorrDdXaHa5S4zlzDdeaO7nCNUuLX2VlLShSDaQEAQMYiqAAAgIxFUDkMn8+nOXPmyOfzOV1KWnWH6+wO1yhxnbmG68wd3eEapfRdZ1YPpgUAALmNFhUAAJCxCCoAACBjEVQAAEDGIqgAAICMRVDpwG9/+1tVVVUpPz9f48eP19tvv+10SSl1//33yzCMdtuAAQOcLuuYLV26VFdccYUqKipkGIb+8pe/tDtvWZbuv/9+VVRUqKCgQBdccIHWrVvnTLHHoLPrvPnmmw+5v2eeeaYzxR6luXPn6rTTTlNxcbH69++vq666Sp9++mm7z+TC/UzkOnPhfj7xxBMaO3ZsbCGwiRMn6tVXX42dz4V7KXV+nblwLw82d+5cGYahWbNmxY6l+n4SVA7ywgsvaNasWbr33nu1atUqnXvuubr00ku1detWp0tLqRNPPFE1NTWxbe3atU6XdMyampp08skn67HHHuvw/C9+8QvNmzdPjz32mD788EMNGDBAkydPjj0zKlt0dp2S9JWvfKXd/f3b3/7WhRUeuyVLlmjGjBlatmyZ3njjDYVCIU2ZMkVNTU2xz+TC/UzkOqXsv5+DBg3Sgw8+qOXLl2v58uW66KKLNG3atNgfr1y4l1Ln1yll/72M9+GHH2r+/PkaO3Zsu+Mpv58W2jn99NOt73znO+2OjRw50vrhD3/oUEWpN2fOHOvkk092uoy0kmS99NJLsfemaVoDBgywHnzwwdgxv99vlZaWWr/73e8cqDA1Dr5Oy7Ks6dOnW9OmTXOknnSpra21JFlLliyxLCt37+fB12lZuXk/LcuyevXqZf37v/97zt7LqOh1WlZu3cuGhgbrhBNOsN544w3r/PPPt2bOnGlZVnr+t0mLSpxgMKgVK1ZoypQp7Y5PmTJF7733nkNVpcfGjRtVUVGhqqoqXX/99dq8ebPTJaXVli1btHPnznb31ufz6fzzz8+5eytJixcvVv/+/TV8+HB9+9vfVm1trdMlHZO6ujpJUu/evSXl7v08+Dqjcul+hsNhLViwQE1NTZo4cWLO3suDrzMqV+7ljBkzNHXqVF188cXtjqfjfmb1QwlTbc+ePQqHwyorK2t3vKysTDt37nSoqtQ744wz9Oyzz2r48OHatWuXfvazn+mss87SunXr1KdPH6fLS4vo/evo3n755ZdOlJQ2l156qa699loNHjxYW7Zs0X333aeLLrpIK1asyMqVMS3L0p133qlzzjlHJ510kqTcvJ8dXaeUO/dz7dq1mjhxovx+v4qKivTSSy9p9OjRsT9euXIvD3edUu7cywULFmjlypX68MMPDzmXjv9tElQ6YBhGu/eWZR1yLJtdeumlsddjxozRxIkTNXToUP3+97/XnXfe6WBl6Zfr91aSrrvuutjrk046SRMmTNDgwYP1P//zP7rmmmscrOzo3HbbbVqzZo3eeeedQ87l0v083HXmyv0cMWKEVq9erQMHDujFF1/U9OnTtWTJktj5XLmXh7vO0aNH58S93LZtm2bOnKnXX39d+fn5h/1cKu8nXT9x+vbtK7fbfUjrSW1t7SHpMJcUFhZqzJgx2rhxo9OlpE10VlN3u7eSVF5ersGDB2fl/b399tv18ssva9GiRRo0aFDseK7dz8NdZ0ey9X7m5eVp2LBhmjBhgubOnauTTz5ZjzzySM7dy8NdZ0ey8V6uWLFCtbW1Gj9+vDwejzwej5YsWaJHH31UHo8nds9SeT8JKnHy8vI0fvx4vfHGG+2Ov/HGGzrrrLMcqir9AoGA1q9fr/LycqdLSZuqqioNGDCg3b0NBoNasmRJTt9bSdq7d6+2bduWVffXsizddtttWrhwod566y1VVVW1O58r97Oz6+xINt7PjliWpUAgkDP38nCi19mRbLyXkyZN0tq1a7V69erYNmHCBN10001avXq1hgwZkvr7edRDfnPUggULLK/Xaz399NPWJ598Ys2aNcsqLCy0vvjiC6dLS5m77rrLWrx4sbV582Zr2bJl1uWXX24VFxdn/TU2NDRYq1atslatWmVJsubNm2etWrXK+vLLLy3LsqwHH3zQKi0ttRYuXGitXbvWuuGGG6zy8nKrvr7e4cqTc6TrbGhosO666y7rvffes7Zs2WItWrTImjhxojVw4MCsus7vfve7VmlpqbV48WKrpqYmtjU3N8c+kwv3s7PrzJX7OXv2bGvp0qXWli1brDVr1lg/+tGPLJfLZb3++uuWZeXGvbSsI19nrtzLjsTP+rGs1N9PgkoHHn/8cWvw4MFWXl6edeqpp7abKpgLrrvuOqu8vNzyer1WRUWFdc0111jr1q1zuqxjtmjRIkvSIdv06dMty7Knzc2ZM8caMGCA5fP5rPPOO89au3ats0UfhSNdZ3NzszVlyhSrX79+ltfrtY477jhr+vTp1tatW50uOykdXZ8k65lnnol9JhfuZ2fXmSv385Zbbon9N7Vfv37WpEmTYiHFsnLjXlrWka8zV+5lRw4OKqm+n4ZlWdbRtcUAAACkF2NUAABAxiKoAACAjEVQAQAAGYugAgAAMhZBBQAAZCyCCgAAyFgEFQAAkLEIKgAAIGMRVAAAQMYiqAAAgIxFUAEAABmLoAIAADLW/wMYWeRZSrrZUAAAAABJRU5ErkJggg==" + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "tip3p_lj_energies = fitlib.compute_energy_potential(\n", + " tip3p_dimer, tip3p_tensor_ff.potentials_by_type[\"vdW\"], tip3p_conformers\n", + ")\n", + "tip4p_lj_energies = fitlib.compute_energy_potential(\n", + " tip4p_dimer, tip4p_tensor_ff.potentials_by_type[\"vdW\"], tip4p_conformers\n", + ")\n", + "\n", + "pyplot.plot(tip3p_lj_energies, label=\"tip3p\")\n", + "pyplot.plot(tip4p_lj_energies, label=\"tip4p\")\n", + "\n", + "pyplot.ylabel(\"LJ Energy [kcal / mol]\");" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:18:42.085373Z", + "start_time": "2023-10-17T21:18:41.965387Z" + } + }, + "id": "b24b1cbe4a52d794" + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/conformer-minimization.ipynb b/examples/conformer-minimization.ipynb new file mode 100644 index 0000000..1ae365a --- /dev/null +++ b/examples/conformer-minimization.ipynb @@ -0,0 +1,216 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "261b79c7042b8a6f", + "metadata": { + "collapsed": false + }, + "source": [ + "# Conformer Minimization\n", + "\n", + "This example will show how to optimize a conformer of paracetamol.\n", + "\n", + "Load in a paracetamol molecule, generate a conformer for it, and perturb the conformer to ensure it needs minimization." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "b081ee3aecf864ac", + "metadata": { + "ExecuteTime": { + "end_time": "2023-10-17T21:18:13.134692Z", + "start_time": "2023-10-17T21:18:10.562001Z" + }, + "collapsed": false + }, + "outputs": [], + "source": [ + "import openff.toolkit\n", + "import openff.units\n", + "import torch\n", + "\n", + "molecule = openff.toolkit.Molecule.from_smiles(\"CC(=O)NC1=CC=C(C=C1)O\")\n", + "molecule.generate_conformers(n_conformers=1)\n", + "\n", + "conformer = torch.tensor(molecule.conformers[0].m_as(openff.units.unit.angstrom)) * 1.10\n", + "conformer.requires_grad = True" + ] + }, + { + "cell_type": "markdown", + "id": "f4168aec7a72494c", + "metadata": { + "collapsed": false + }, + "source": [ + "We specify that the gradient of the conformer is required so that we can optimize it using PyTorch.\n", + "\n", + "Parameterize the molecule using OpenFF Interchange and convert it into a PyTorch tensor representation." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8d00fd2dcf4c27cf", + "metadata": { + "ExecuteTime": { + "end_time": "2023-10-17T21:18:16.758187Z", + "start_time": "2023-10-17T21:18:13.138018Z" + }, + "collapsed": false + }, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "d8c8c3f62d1448a4b07498d18cf6dc5f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import openff.interchange\n", + "\n", + "interchange = openff.interchange.Interchange.from_smirnoff(\n", + " openff.toolkit.ForceField(\"openff-2.3.0.offxml\"),\n", + " molecule.to_topology(),\n", + ")\n", + "\n", + "import fitlib.converters\n", + "\n", + "force_field, [topology] = fitlib.converters.convert_interchange(interchange)" + ] + }, + { + "cell_type": "markdown", + "id": "792cb057cb419fa8", + "metadata": { + "collapsed": false + }, + "source": [ + "We can minimize the conformer using any of PyTorch's optimizers. " + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "facd656a27cf46a8", + "metadata": { + "ExecuteTime": { + "end_time": "2023-10-17T21:18:17.036136Z", + "start_time": "2023-10-17T21:18:16.761394Z" + }, + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Epoch 0: E=102.10968017578125 kcal / mol\n", + "Epoch 5: E=7.088213920593262 kcal / mol\n", + "Epoch 10: E=-18.331130981445312 kcal / mol\n", + "Epoch 15: E=-22.182296752929688 kcal / mol\n", + "Epoch 20: E=-30.369152069091797 kcal / mol\n", + "Epoch 25: E=-36.81045150756836 kcal / mol\n", + "Epoch 30: E=-38.517852783203125 kcal / mol\n", + "Epoch 35: E=-40.50505828857422 kcal / mol\n", + "Epoch 40: E=-42.08476257324219 kcal / mol\n", + "Epoch 45: E=-42.19199752807617 kcal / mol\n", + "Epoch 50: E=-42.37827682495117 kcal / mol\n", + "Epoch 55: E=-42.6767692565918 kcal / mol\n", + "Epoch 60: E=-42.799903869628906 kcal / mol\n", + "Epoch 65: E=-42.94251251220703 kcal / mol\n", + "Epoch 70: E=-43.037200927734375 kcal / mol\n", + "Epoch 74: E=-43.084136962890625 kcal / mol\n" + ] + } + ], + "source": [ + "import fitlib\n", + "\n", + "optimizer = torch.optim.Adam([conformer], lr=0.02)\n", + "\n", + "for epoch in range(75):\n", + " energy = fitlib.compute_energy(topology, force_field, conformer)\n", + " energy.backward()\n", + "\n", + " optimizer.step()\n", + " optimizer.zero_grad()\n", + "\n", + " if epoch % 5 == 0 or epoch == 74:\n", + " print(f\"Epoch {epoch}: E={energy.item()} kcal / mol\")" + ] + }, + { + "cell_type": "markdown", + "id": "360d6eb9cf2b6cc4", + "metadata": { + "collapsed": false + }, + "source": [ + "We can then re-store the optimized conformer back into the molecule. Here we add the conformer to the molecule's conformer list, but we could also replace the original conformer." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "eaec04c4039ca59b", + "metadata": { + "ExecuteTime": { + "end_time": "2023-10-17T21:18:17.052947Z", + "start_time": "2023-10-17T21:18:17.036498Z" + }, + "collapsed": false + }, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "449fcae6d9eb4e5a8a3d765f0608e399", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget(max_frame=1)" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "molecule.add_conformer(conformer.detach().numpy() * openff.units.unit.angstrom)\n", + "molecule.visualize(backend=\"nglview\")" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/md-simulations.ipynb b/examples/md-simulations.ipynb new file mode 100644 index 0000000..71fed4b --- /dev/null +++ b/examples/md-simulations.ipynb @@ -0,0 +1,343 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "aaf952cb344ca32d", + "metadata": { + "collapsed": false + }, + "source": [ + "# Ensemble Averages from MD Simulations\n", + "\n", + "This example shows how ensemble averages can be computed from MD simulations, such that their gradient with respect to force field parameters can be computed through backpropagation.\n", + "\n", + "We start by parameterizing the set of molecules that will appear in our simulation boxes: " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e178932166969df5", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import openff.interchange\n", + "import openff.toolkit\n", + "\n", + "import fitlib.converters\n", + "\n", + "interchanges = [\n", + " openff.interchange.Interchange.from_smirnoff(\n", + " openff.toolkit.ForceField(\"openff-2.3.0.offxml\"),\n", + " openff.toolkit.Molecule.from_smiles(smiles).to_topology(),\n", + " )\n", + " for smiles in (\"CCO\", \"CO\")\n", + "]\n", + "\n", + "tensor_ff, topologies = fitlib.converters.convert_interchange(interchanges)\n", + "\n", + "# move the force field to the GPU for faster processing of the simulation\n", + "# trajectories - the system and force field must be on the same device.\n", + "tensor_ff = tensor_ff.to(\"cuda\")" + ] + }, + { + "cell_type": "markdown", + "id": "415cbefaa3d60c49", + "metadata": { + "collapsed": false + }, + "source": [ + "We will also flag that the vdW parameter gradients are required:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "38700a4d251b1ab9", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "vdw_potential = tensor_ff.potentials_by_type[\"vdW\"]\n", + "vdw_potential.parameters.requires_grad = True" + ] + }, + { + "cell_type": "markdown", + "id": "824dfd3f7f6916b3", + "metadata": { + "collapsed": false + }, + "source": [ + "We then define the full simulation boxes that we wish to simulate:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "58a584bf7997e194", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import fitlib\n", + "\n", + "# define a periodic box containing 216 ethanol molecules\n", + "system_ethanol = fitlib.TensorSystem([topologies[0]], [216], is_periodic=True)\n", + "system_ethanol = system_ethanol.to(\"cuda\")\n", + "# define a periodic box containing 216 methanol molecules\n", + "system_methanol = fitlib.TensorSystem([topologies[1]], [216], True)\n", + "system_methanol = system_methanol.to(\"cuda\")\n", + "# define a periodic box containing 128 ethanol molecules and 128 methanol molecules\n", + "system_mixture = fitlib.TensorSystem(topologies, [128, 128], True)\n", + "system_mixture = system_mixture.to(\"cuda\")" + ] + }, + { + "cell_type": "markdown", + "id": "93a519affcb22db4", + "metadata": { + "collapsed": false + }, + "source": [ + "A tensor system is simply a wrapper around a set of topology objects that define parameters applied to individual molecules, and the number of copies of that topology that should be present similar to GROMACS topologies. The `is_periodic` flag indicates whether the system should be simulated in a periodic box.\n", + "\n", + "Here we have also moved the systems onto the GPU. This will allow us to much more rapidly compute ensemble averages from the trajectories, but is not required.\n", + "\n", + "We then also must define the simulation protocol that will be used to run the simulations. This consists of a config object that defines how to generate the system coordinates using PACKMOL, the set of energy minimisations /simulations to run as equilibration, and finally the configuration of the production simulation:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ccba93245cf83ff7", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import tempfile\n", + "\n", + "import openmm.unit\n", + "\n", + "import fitlib.mm\n", + "\n", + "temperature = 298.15 * openmm.unit.kelvin\n", + "pressure = 1.0 * openmm.unit.atmosphere\n", + "\n", + "beta = 1.0 / (openmm.unit.MOLAR_GAS_CONSTANT_R * temperature)\n", + "\n", + "# we can run an arbitrary number of equilibration simulations / minimizations.\n", + "# all generated data will be discarded, but the final coordinates will be used\n", + "# to initialize the production simulation\n", + "equilibrate_config = [\n", + " fitlib.mm.MinimizationConfig(),\n", + " # short NVT equilibration simulation\n", + " fitlib.mm.SimulationConfig(\n", + " temperature=temperature,\n", + " pressure=None,\n", + " n_steps=50000,\n", + " timestep=1.0 * openmm.unit.femtosecond,\n", + " ),\n", + " # short NPT equilibration simulation\n", + " fitlib.mm.SimulationConfig(\n", + " temperature=temperature,\n", + " pressure=pressure,\n", + " n_steps=50000,\n", + " timestep=1.0 * openmm.unit.femtosecond,\n", + " ),\n", + "]\n", + "# long NPT production simulation\n", + "production_config = fitlib.mm.SimulationConfig(\n", + " temperature=temperature,\n", + " pressure=pressure,\n", + " n_steps=500000,\n", + " timestep=2.0 * openmm.unit.femtosecond,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "9db4088f839c4265", + "metadata": { + "collapsed": false + }, + "source": [ + "We will further define a convenience function that will first simulate the system of interest (storing the trajectory in a temporary directory), and then compute ensemble averages over that trajectory:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d485cce5c1a0fce3", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import pathlib\n", + "\n", + "import torch\n", + "\n", + "\n", + "def compute_ensemble_averages(\n", + " system: fitlib.TensorSystem, force_field: fitlib.TensorForceField\n", + ") -> dict[str, torch.Tensor]:\n", + " # computing the ensemble averages is a two step process - we first need to run\n", + " # an MD simulation using the force field making sure to store the coordinates,\n", + " # box vectors and kinetic energies\n", + " coords, box_vectors = fitlib.mm.generate_system_coords(system, force_field)\n", + "\n", + " interval = 1000\n", + "\n", + " # save the simulation output every 1000th frame (2 ps) to a temporary file.\n", + " # we could also save the trajectory more permanently, but as we do nothing\n", + " # with it after computing the averages in this example, we simply want to\n", + " # discard it.\n", + " with (\n", + " tempfile.NamedTemporaryFile() as tmp_file,\n", + " fitlib.mm.tensor_reporter(tmp_file.name, interval, beta, pressure) as reporter,\n", + " ):\n", + " fitlib.mm.simulate(\n", + " system,\n", + " force_field,\n", + " coords,\n", + " box_vectors,\n", + " equilibrate_config,\n", + " production_config,\n", + " [reporter],\n", + " )\n", + "\n", + " # we can then compute the ensemble averages from the trajectory. generating\n", + " # the trajectory separately from computing the ensemble averages allows us\n", + " # to run the simulation in parallel with other simulations more easily, without\n", + " # having to worry about copying gradients between workers / processes.\n", + " avgs, stds = fitlib.mm.compute_ensemble_averages(\n", + " system, force_field, pathlib.Path(tmp_file.name), temperature, pressure\n", + " )\n", + " return avgs" + ] + }, + { + "cell_type": "markdown", + "id": "8d1fdb6973324d14", + "metadata": { + "collapsed": false + }, + "source": [ + "Computing the ensemble averages is then as simple as:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3156bcfc509380f7", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "# run simulations of each system and compute ensemble averages over the trajectories\n", + "# of the potential energy, volume, and density\n", + "ethanol_avgs = compute_ensemble_averages(system_ethanol, tensor_ff)\n", + "methanol_avgs = compute_ensemble_averages(system_methanol, tensor_ff)\n", + "mixture_avgs = compute_ensemble_averages(system_mixture, tensor_ff)" + ] + }, + { + "cell_type": "markdown", + "id": "bcce5c83a564c59f", + "metadata": { + "collapsed": false + }, + "source": [ + "Each of the returned values is a dictionary of ensemble averages computed over the simulated production trajectory. This currently includes the potential energy, volume, and density of the system.\n", + "\n", + "These averages can be used in a loss function" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "38b9a27d7cd06c1a", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "# define some MOCK data and loss function\n", + "mock_ethanol_density = 0.789 # g/mL\n", + "mock_methanol_density = 0.791 # g/mL\n", + "\n", + "mock_enthalpy_of_mixing = 0.891 # kcal/mol\n", + "\n", + "loss = (ethanol_avgs[\"density\"] - mock_ethanol_density) ** 2\n", + "loss += (methanol_avgs[\"density\"] - mock_methanol_density) ** 2\n", + "\n", + "mixture_enthalpy = mixture_avgs[\"enthalpy\"] / 256\n", + "\n", + "ethanol_enthalpy = ethanol_avgs[\"enthalpy\"] / 128\n", + "methanol_enthalpy = methanol_avgs[\"enthalpy\"] / 128\n", + "\n", + "enthalpy_of_mixing = mixture_enthalpy - (\n", + " 0.5 * ethanol_enthalpy + 0.5 * methanol_enthalpy\n", + ")\n", + "loss += (enthalpy_of_mixing - mock_enthalpy_of_mixing) ** 2" + ] + }, + { + "cell_type": "markdown", + "id": "9bd6779012316898", + "metadata": { + "collapsed": false + }, + "source": [ + "and the gradient of this loss function with respect to the force field parameters can be computed through backpropagation:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "dd3ccdfe61a0cd09", + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "loss.backward()\n", + "\n", + "epsilon_col = vdw_potential.parameter_cols.index(\"epsilon\")\n", + "sigma_col = vdw_potential.parameter_cols.index(\"sigma\")\n", + "\n", + "print(\"VdW Ɛ Gradients\", vdw_potential.parameters.grad[:, epsilon_col])\n", + "print(\"VdW σ Gradients\", vdw_potential.parameters.grad[:, sigma_col])" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/parameter-gradients.ipynb b/examples/parameter-gradients.ipynb new file mode 100644 index 0000000..3587d52 --- /dev/null +++ b/examples/parameter-gradients.ipynb @@ -0,0 +1,167 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "source": [ + "# Parameter Gradients\n", + "\n", + "This example will show how the gradient of the potential energy with respect to force field parameters may be computed.\n", + "\n", + "We start by loading and parameterizing the molecule of interest." + ], + "metadata": { + "collapsed": false + }, + "id": "581674729871c21a" + }, + { + "cell_type": "code", + "execution_count": 1, + "outputs": [ + { + "data": { + "text/plain": "", + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "9f2762d7fdec4691a8fba35cac8e7f98" + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import openff.interchange\n", + "import openff.toolkit\n", + "import openff.units\n", + "import torch\n", + "\n", + "import fitlib.converters\n", + "\n", + "molecule = openff.toolkit.Molecule.from_smiles(\"CC(=O)NC1=CC=C(C=C1)O\")\n", + "molecule.generate_conformers(n_conformers=1)\n", + "\n", + "conformer = torch.tensor(molecule.conformers[0].m_as(openff.units.unit.angstrom))\n", + "\n", + "interchange = openff.interchange.Interchange.from_smirnoff(\n", + " openff.toolkit.ForceField(\"openff_unconstrained-2.3.0.offxml\"),\n", + " molecule.to_topology(),\n", + ")\n", + "tensor_ff, [tensor_topology] = fitlib.converters.convert_interchange(interchange)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:17:56.406479Z", + "start_time": "2023-10-17T21:17:50.319630Z" + } + }, + "id": "67b29771d6b77bc" + }, + { + "cell_type": "markdown", + "source": [ + "We can access the parameters for each SMIRNOFF parameter 'handler' (e.g. vdW, bond, angle, etc.) using the `potentials_by_type` (or the `potentials`) attribute of the `TensorForceField` object." + ], + "metadata": { + "collapsed": false + }, + "id": "338809852105c2d8" + }, + { + "cell_type": "code", + "execution_count": 2, + "outputs": [], + "source": [ + "vdw_potential = tensor_ff.potentials_by_type[\"vdW\"]\n", + "vdw_potential.parameters.requires_grad = True" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:17:56.416841Z", + "start_time": "2023-10-17T21:17:56.409028Z" + } + }, + "id": "4757416c61bdcf8d" + }, + { + "cell_type": "markdown", + "source": [ + "The gradient of the potential energy with respect to the parameters can then be computed by backpropagating through the energy computation." + ], + "metadata": { + "collapsed": false + }, + "id": "6e8d221ef30f9da6" + }, + { + "cell_type": "code", + "execution_count": 3, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[#6X4:1] - dU/depsilon = -1.033, dU/dsigma = -0.139\n", + "[#6:1] - dU/depsilon = 87.490, dU/dsigma = 34.983\n", + "[#8:1] - dU/depsilon = 15.846, dU/dsigma = 17.232\n", + "[#7:1] - dU/depsilon = 0.148, dU/dsigma = 1.187\n", + "[#8X2H1+0:1] - dU/depsilon = -0.305, dU/dsigma = 0.558\n", + "[#1:1]-[#6X4] - dU/depsilon = 7.630, dU/dsigma = 1.404\n", + "[#1:1]-[#7] - dU/depsilon = -2.894, dU/dsigma = -0.074\n", + "[#1:1]-[#6X3] - dU/depsilon = 137.134, dU/dsigma = 12.129\n", + "[#1:1]-[#8] - dU/depsilon = -22.417, dU/dsigma = -0.001\n" + ] + } + ], + "source": [ + "import fitlib\n", + "\n", + "energy = fitlib.compute_energy(tensor_topology, tensor_ff, conformer)\n", + "energy.backward()\n", + "\n", + "for parameter_key, gradient in zip(\n", + " vdw_potential.parameter_keys, vdw_potential.parameters.grad.numpy(), strict=True\n", + "):\n", + " parameter_cols = vdw_potential.parameter_cols\n", + "\n", + " parameter_grads = \", \".join(\n", + " f\"dU/d{parameter_col} = {parameter_grad: 8.3f}\"\n", + " for parameter_col, parameter_grad in zip(parameter_cols, gradient, strict=True)\n", + " )\n", + " print(f\"{parameter_key.id.ljust(15)} - {parameter_grads}\")" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2023-10-17T21:17:56.452896Z", + "start_time": "2023-10-17T21:17:56.415831Z" + } + }, + "id": "6df321d552be0aad" + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/fitlib/_tests/potentials/test_nonbonded.py b/fitlib/_tests/potentials/test_nonbonded.py index 05feb2f..62516cf 100644 --- a/fitlib/_tests/potentials/test_nonbonded.py +++ b/fitlib/_tests/potentials/test_nonbonded.py @@ -1,6 +1,7 @@ import pytest pytest.importorskip("openmm") +pytest.importorskip("NNPOps") import copy import math diff --git a/fitlib/_tests/potentials/test_potentials.py b/fitlib/_tests/potentials/test_potentials.py index b4ea49c..9b279e4 100644 --- a/fitlib/_tests/potentials/test_potentials.py +++ b/fitlib/_tests/potentials/test_potentials.py @@ -1,6 +1,7 @@ import pytest pytest.importorskip("openmm") +pytest.importorskip("NNPOps") import numpy import openff.interchange @@ -14,6 +15,7 @@ import fitlib._tests.utils import fitlib.converters import fitlib.utils +from fitlib.mm import generate_system_coords from fitlib.potentials import ( broadcast_exceptions, broadcast_parameters, @@ -246,7 +248,7 @@ def test_energy_backward_pass(periodic): tensor_sys, tensor_ff = fitlib._tests.utils.system_from_smiles(["CCC", "O"], [2, 3]) tensor_sys.is_periodic = periodic - coords, _ = fitlib.mm.generate_system_coords(tensor_sys, None) + coords, _ = generate_system_coords(tensor_sys, None) coords = torch.tensor(coords.value_in_unit(openmm.unit.angstrom)) box_vectors = torch.eye(3, dtype=coords.dtype) * 30.0 if periodic else None coords.requires_grad = True diff --git a/pixi.lock b/pixi.lock index 88873ed..d61a9c1 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,5 +1,13 @@ version: 7 platforms: +- name: cuda12 + subdir: linux-64 + virtual-packages: + - __cuda=12.0 + - __unix=0=0 + - __linux=4.18 + - __glibc=2.28 + - __archspec=0=x86_64 - name: linux-64 virtual-packages: - __unix=0=0 @@ -11,14 +19,6 @@ platforms: - __unix=0=0 - __osx=13.0 - __archspec=0=m1 -- name: p1 - subdir: linux-64 - virtual-packages: - - __cuda=12.0 - - __unix=0=0 - - __linux=4.18 - - __glibc=2.28 - - __archspec=0=x86_64 environments: base-py312: channels: @@ -27,11 +27,11 @@ environments: indexes: - https://pypi.org/simple packages: - linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -59,10 +59,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cupti-12.9.79-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvcc-tools-12.9.86-he02047a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvdisasm-12.9.88-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-12.9.86-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda @@ -72,7 +81,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda @@ -87,9 +96,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -99,122 +108,144 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudss-0.8.0.10-h58dd1b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cpu_mkl_h40bd1c6_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312ha7fb451_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cpu_mkl_py312_h999dc20_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py312_h0509a7e_302.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda @@ -226,6 +257,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda @@ -247,7 +279,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -260,16 +292,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -277,7 +313,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -296,19 +332,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -317,28 +354,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -349,10 +388,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -364,7 +409,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -375,7 +420,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -386,10 +433,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -401,7 +449,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -413,6 +461,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -424,15 +473,15 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda @@ -443,23 +492,244 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - osx-arm64: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cpu_mkl_h40bd1c6_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cpu_mkl_py312_h999dc20_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -472,16 +742,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -489,7 +762,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -508,19 +781,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -529,43 +803,50 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -577,7 +858,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -588,7 +869,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -599,10 +882,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -612,9 +896,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -626,6 +910,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -637,35 +922,263 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py312h52216ed_100.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py312h52216ed_100.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-core-cpp-1.16.3-he5ae378_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-identity-cpp-1.13.3-h05177fb_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-blobs-cpp-12.18.0-h409340b_1.conda @@ -679,10 +1192,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py312hada1361_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda @@ -692,7 +1205,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py312h163523d_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py312h84d8aaf_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda @@ -706,9 +1219,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf5-2.1.0-nompi_hebe1841_110.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py312h3093aea_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda @@ -717,49 +1231,50 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py312hdeff4eb_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -767,24 +1282,24 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.13.0-cpu_generic_hf893bd3_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312hedd3284_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312ha6a25cf_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py312h3093aea_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda @@ -793,32 +1308,35 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py312h60fbb24_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py312h9052ff5_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312ha003a3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py312hc8151c1_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312h4e908a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312hfd57c5c_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py312hb9d4441_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd1323d7_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.13.0-cpu_generic_py312_ha1580ae_2.conda @@ -828,7 +1346,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py312h7e68b95_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py312he5ca3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda @@ -859,23 +1377,30 @@ environments: - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/14/43/f4b1bd1b2888798a1409808889a25ea1ba49eaabce7d681ed27734c2df9d/librt-0.15.0-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + base-py313: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -895,18 +1420,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -917,32 +1442,32 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -952,14 +1477,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -967,7 +1492,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -975,30 +1500,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda @@ -1006,97 +1531,102 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312ha7fb451_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h6d35a0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py312_h0509a7e_302.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py313_h571fb29_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda @@ -1107,7 +1637,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda @@ -1117,7 +1647,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -1130,16 +1660,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda @@ -1149,7 +1681,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -1168,19 +1700,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -1189,28 +1722,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -1221,10 +1756,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -1235,8 +1776,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -1247,7 +1788,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -1258,10 +1801,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -1273,7 +1817,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -1285,6 +1829,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -1296,18 +1841,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl @@ -1315,27 +1859,20 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - base-py313: - channels: - - url: https://conda.anaconda.org/conda-forge/ - - url: https://conda.anaconda.org/openeye/ - indexes: - - https://pypi.org/simple - packages: linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -1363,10 +1900,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py313h55b89ea_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda @@ -1376,7 +1914,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda @@ -1391,9 +1929,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -1403,38 +1941,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda @@ -1445,38 +1984,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cpu_mkl_h40bd1c6_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313h6b4ec16_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py313hc8edb43_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda @@ -1485,30 +2025,34 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hf6604e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h85d92b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h80991f8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h69cd997_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py313h843e2db_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hb101c97_101_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cpu_mkl_py313_h80c0f76_102.conda @@ -1518,7 +2062,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda @@ -1550,7 +2095,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -1563,16 +2108,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -1580,7 +2128,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -1599,19 +2147,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -1620,28 +2169,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -1652,10 +2203,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -1667,7 +2224,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -1678,7 +2235,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -1689,10 +2248,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -1704,7 +2264,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -1716,6 +2276,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -1727,14 +2288,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda @@ -1745,13 +2306,13 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl osx-arm64: @@ -1760,7 +2321,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -1774,16 +2335,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -1791,7 +2354,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -1810,19 +2373,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -1831,28 +2395,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -1864,10 +2430,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -1879,7 +2451,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -1890,7 +2462,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -1901,10 +2475,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -1916,7 +2491,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -1928,6 +2503,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -1939,20 +2515,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py313h53c0e3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py313h47fe9ef_100.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda @@ -1980,10 +2556,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py313h3c37e74_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py313h056b358_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py313h2af2deb_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py313h9ca8f16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py313h996ddf1_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py313h1188861_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda @@ -1993,7 +2569,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py313h65a2061_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py313hcdf3177_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py313h750ce70_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py313h7e1263c_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda @@ -2007,9 +2583,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf5-2.1.0-nompi_hebe1841_110.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py313h2af2deb_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py313h738389e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda @@ -2018,50 +2595,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py313h4847772_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.13.15-hb350d79_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -2069,24 +2647,24 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.13.0-cpu_generic_hf893bd3_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313h466ddcb_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313ha26f9e8_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py313h65a2061_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py313h43b7ab6_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py313h2af2deb_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py313hcb059c8_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py313haf6918d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py313h6688731_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda @@ -2095,32 +2673,35 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py313hdc65ad0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py313hac9060f_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313hce9b930_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313h24c19cf_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py313h6e8b90c_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py313h5c89e09_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py313h1188861_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py313h7bddb08_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h45e5a15_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h4ede67f_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py313h65a2061_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py313he63d9c2_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py313h39782a4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py313ha5d34ea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313hb909e90_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py313h212e517_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313h237c01f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py313h680bcb3_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py313hd26da8f_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py313h8ce7a46_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hf1cfe1e_101_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hb59dee6_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py313h60b29cd_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py313h33ca41b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.13.0-cpu_generic_py313_hc574c4b_2.conda @@ -2130,7 +2711,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py313hd3dfd35_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py313h3b23316_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py313h52f5312_0.conda @@ -2159,25 +2740,28 @@ environments: - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/3e/e6/36c2299b7a94b84fdd01220d8a777a71be5be0925bb0dbdf71c0a06a34d9/librt-0.15.0-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/de/cf/862010ee800ca9c2bd0c4c0dacf0f092e5411824a09b8f97ad4be8fe250e/mypy-2.3.1-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -2196,18 +2780,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py314hcd2bdb6_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py313h55b89ea_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py314h8d76f0c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py314h97ea11e_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -2218,49 +2798,41 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py314h42812f9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py314h1867f89_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py314h42812f9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py314hb4572d6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py314h5383ef5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314haf67600_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -2268,7 +2840,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -2276,28 +2848,26 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda @@ -2307,96 +2877,93 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.14.7-hdc7f604_106_cp314.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313h6b4ec16_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py314h67df5f8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py314h9a9c090_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py313hc8edb43_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py314h5383ef5_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py314h0f05182_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hf6604e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314hd3a7d6b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py314hbf7c79f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py314hb3b7642_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py314hb4ffadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h80991f8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h50bfbbb_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h69cd997_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py313h843e2db_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hb101c97_101_cp313.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py313_h571fb29_302.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py314h8f612e1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py314hdafbbf9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py314h969be7f_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hb1bbd57_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py314h7e8cd81_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-hcd007b5_106_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py314h5dc6b08_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py314he82b845_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py314_h0b5d900_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py314h67df5f8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py314h853e55f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py314hf07bd8e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py314h0f05182_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py314h01a1d0b_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py314h5bd0f2a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py314h2b49ec1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py314h5bd0f2a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda @@ -2404,10 +2971,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda @@ -2415,31 +2980,33 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohttp-3.14.3-pyhf64b827_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-timeout-5.0.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/backports.zstd-1.7.0-py314h680f03e_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_106.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda @@ -2447,9 +3014,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -2458,9 +3024,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonttools-4.63.0-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/frozenlist-1.8.0-pyhf298e5d_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda @@ -2468,19 +3035,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -2489,28 +3055,31 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/multidict-6.7.1-pyh62beb40_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -2521,10 +3090,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -2536,32 +3111,31 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/propcache-0.5.2-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_106.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-9_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -2573,7 +3147,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -2582,9 +3156,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -2596,42 +3170,21 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/yarl-1.24.5-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - default: - channels: - - url: https://conda.anaconda.org/conda-forge/ - indexes: - - https://pypi.org/simple - packages: linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -2655,16 +3208,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py314hcd2bdb6_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py314h8d76f0c_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py314h97ea11e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py314h42812f9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda @@ -2675,9 +3229,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py314h97ea11e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py314h5383ef5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -2686,37 +3240,38 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314h3a4f467_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314haf67600_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda @@ -2726,61 +3281,66 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.14.7-hdc7f604_106_cp314.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cpu_mkl_h40bd1c6_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py314h67df5f8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py314h9a9c090_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py314h97ea11e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py314h5383ef5_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py314h0f05182_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314h2b28147_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314hd3a7d6b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py314hda29caf_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py314hb3b7642_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py314hb4ffadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h8ec4b1a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h50bfbbb_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py314h8f612e1_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py314hdafbbf9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py314h969be7f_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hadff8b6_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py314h2e6c369_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-h399a421_100_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hb1bbd57_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py314h7e8cd81_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-hcd007b5_106_cp314.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py314h5dc6b08_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py314he82b845_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cpu_mkl_py314_hf0508d8_102.conda @@ -2790,7 +3350,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py314h853e55f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py314hf07bd8e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda @@ -2821,7 +3382,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohttp-3.14.3-pyhf64b827_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -2836,21 +3397,23 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -2870,12 +3433,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -2889,21 +3453,23 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda @@ -2911,7 +3477,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/multidict-6.7.1-pyh62beb40_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -2922,10 +3488,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -2937,7 +3509,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -2948,17 +3520,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_106.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-9_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -2966,10 +3541,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -2980,6 +3556,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -2991,14 +3568,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/yarl-1.24.5-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda @@ -3010,7 +3587,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohttp-3.14.3-pyhf64b827_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -3026,21 +3603,22 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_106.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -3060,12 +3638,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -3079,21 +3658,23 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda @@ -3101,7 +3682,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/multidict-6.7.1-pyh62beb40_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -3113,10 +3694,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -3128,7 +3715,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -3139,17 +3726,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_106.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-9_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -3157,10 +3747,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -3171,6 +3762,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -3182,19 +3774,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/yarl-1.24.5-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py314h61c6340_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py314h61c6340_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda @@ -3218,16 +3810,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py314hee34562_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py314h618e29d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py314hf8a3a22_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py314he609de1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmp-6.3.0-hf5e55b1_3.conda @@ -3237,9 +3829,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py314he48716a_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py314hf8a3a22_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py314h2e43715_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda @@ -3247,49 +3840,50 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h0419b56_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py314hce24fef_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py314h1c914a4_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.14.7-h4311e70_106_cp314.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.5-h1c27d2d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -3297,49 +3891,52 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.13.0-cpu_generic_hf893bd3_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py314h6e9b3f0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py314h27b0870_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py314hf8a3a22_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py314hb1acb19_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py314ha14b1ff_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py314hb79c6fa_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py314he06036b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py314haaff43c_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py314h3209116_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py314he609de1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py314hab283cf_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py314h709c99d_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py314h62555b8_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py314hd98292b_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py314hd98292b_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py314he55896b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py314h7e6a90b_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py314h239c848_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py314h54f3292_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py314h042460f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py314hc05cd11_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py314h63b12ec_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py314hddd3963_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.7-hf4d206d_100_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.7-h0ae1c2c_106_cp314.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py314h53a702b_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py314hd7fbd5c_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.13.0-cpu_generic_py314_hb7ad2ff_2.conda @@ -3349,7 +3946,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py314h9c05097_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py314hc05cd11_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py314hc05cd11_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py314h18e1515_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda @@ -3369,9 +3966,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda - pypi: ./ - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_0.conda + dev: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -3390,14 +3995,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py314hcd2bdb6_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py314h8d76f0c_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py314h97ea11e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -3408,25 +4015,27 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py314h42812f9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py314h1867f89_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py314h42812f9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py314hb4572d6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py314h97ea11e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -3435,14 +4044,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314h3a4f467_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -3450,7 +4059,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -3458,28 +4067,28 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda @@ -3487,87 +4096,99 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py314h67df5f8_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py314h9a9c090_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py314h97ea11e_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py314h0f05182_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314h2b28147_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py314hb3b7642_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py314hb4ffadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h8ec4b1a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py314h8f612e1_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py314hdafbbf9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py314h969be7f_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hadff8b6_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py314h2e6c369_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-h399a421_100_cp314.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py314h5dc6b08_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py314he82b845_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py314_h0b5d900_302.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py314h67df5f8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py314h853e55f_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.5-hdfdb5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py314hf07bd8e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py314h0f05182_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/taplo-0.10.0-he64ecbb_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py314h01a1d0b_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py314h5bd0f2a_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py314h2b49ec1_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py314h5bd0f2a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ukkonen-1.1.0-py312hd9148b4_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda @@ -3577,6 +4198,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda @@ -3584,41 +4206,46 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/aiohttp-3.14.3-pyhf64b827_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/async-timeout-5.0.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/autopep8-2.3.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/backports.zstd-1.7.0-py314h680f03e_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cfgv-3.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/decorator-5.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/distlib-0.4.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -3627,10 +4254,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/fonttools-4.63.0-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/noarch/frozenlist-1.8.0-pyhf298e5d_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda @@ -3638,12 +4263,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/identify-2.6.19-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipdb-0.13.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -3657,43 +4286,52 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/multidict-6.7.1-pyh62beb40_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbqa-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nodeenv-1.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -3704,29 +4342,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pre-commit-4.6.2-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/propcache-0.5.2-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycodestyle-2.14.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_100.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -3734,10 +4382,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -3747,7 +4396,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tokenize-rt-6.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/toml-0.10.2-pyhcf101f3_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -3759,29 +4411,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.8-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/yarl-1.24.5-pyh7db6752_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda - pypi: ./ - dev: - channels: - - url: https://conda.anaconda.org/conda-forge/ - - url: https://conda.anaconda.org/openeye/ - indexes: - - https://pypi.org/simple - packages: + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -3806,19 +4468,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda @@ -3830,9 +4492,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -3841,38 +4503,38 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312hf890105_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda @@ -3882,68 +4544,69 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py312h5b540b4_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py312_h38523ed_100.conda @@ -3953,9 +4616,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.4-hc991c3d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.5-hdfdb5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda @@ -3988,7 +4651,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -4002,17 +4665,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cfgv-3.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda @@ -4023,7 +4687,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -4041,15 +4705,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/identify-2.6.19-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipdb-0.13.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -4063,28 +4728,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -4097,10 +4764,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -4112,7 +4785,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pre-commit-4.6.2-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda @@ -4125,8 +4798,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycodestyle-2.14.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -4136,12 +4810,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.5.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -4149,10 +4824,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -4165,6 +4841,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tokenize-rt-6.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/toml-0.10.2-pyhcf101f3_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -4176,16 +4853,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.4-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.8-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda @@ -4196,13 +4873,13 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl osx-arm64: @@ -4211,7 +4888,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -4226,17 +4903,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cfgv-3.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/decorator-5.3.1-pyhd8ed1ab_0.conda @@ -4246,7 +4924,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -4264,15 +4942,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/identify-2.6.19-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipdb-0.13.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -4286,28 +4965,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -4321,10 +5002,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -4336,7 +5023,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pre-commit-4.6.2-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda @@ -4349,8 +5036,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.1-pyhc7ab6ef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycodestyle-2.14.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -4360,12 +5048,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.5.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -4373,10 +5062,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -4389,6 +5079,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/tokenize-rt-6.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/toml-0.10.2-pyhcf101f3_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -4400,21 +5091,21 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.4-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.8-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda @@ -4439,18 +5130,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py312hada1361_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda @@ -4462,9 +5153,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py312h3093aea_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda @@ -4472,48 +5163,49 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h0419b56_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hdeff4eb_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hfd060cd_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.5-h1c27d2d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -4521,54 +5213,54 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.11.0-cpu_generic_h931913c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py312h3093aea_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py312h3a9d78d_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312ha003a3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312h4e908a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312hfd57c5c_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py312hb9d4441_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd1323d7_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.11.0-cpu_generic_py312_h7a5249f_2.conda @@ -4578,8 +5270,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py312h1c380c7_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ruff-0.16.4-h20cfa0c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ruff-0.16.5-h4e39fff_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda @@ -4606,22 +5298,28 @@ environments: - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/14/43/f4b1bd1b2888798a1409808889a25ea1ba49eaabce7d681ed27734c2df9d/librt-0.15.0-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + docs: + channels: + - url: https://conda.anaconda.org/conda-forge/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -4646,10 +5344,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -4661,12 +5358,13 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/docutils-0.18.1-py312h7900ff3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda @@ -4678,9 +5376,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -4689,14 +5387,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312hf890105_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -4704,7 +5402,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -4712,23 +5410,23 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda @@ -4741,97 +5439,95 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsass-0.23.0-py312h8285ef7_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py312_h0509a7e_302.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.4-hc991c3d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/taplo-0.10.0-he64ecbb_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ukkonen-1.1.0-py312hd9148b4_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda @@ -4851,14 +5547,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/alabaster-0.7.16-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/autopep8-2.3.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda @@ -4866,29 +5562,26 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cfgv-3.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/dataclasses-0.8-pyhc8e2a94_3.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/decorator-5.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/distlib-0.4.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -4906,15 +5599,15 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/identify-2.6.19-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipdb-0.13.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.1-ha21a7b4_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -4927,45 +5620,55 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-cache-1.0.1-pyhff2d567_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/latexcodec-2.0.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-3.0.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/myst-nb-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/myst-parser-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbqa-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nodeenv-1.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -4977,9 +5680,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pre-commit-4.6.2-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -4988,25 +5689,23 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pycodestyle-2.14.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-0.26.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-docutils-1.0.3-pyhcf101f3_4.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.5.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -5014,22 +5713,33 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/snowballstemmer-3.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinx-6.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinx-notfound-page-1.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-applehelp-2.0.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-bibtex-2.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-devhelp-2.0.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-htmlhelp-2.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-jsmath-1.0.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-qthelp-2.0.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-serializinghtml-2.0.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tabulate-0.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/tokenize-rt-6.2.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/toml-0.10.2-pyhcf101f3_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -5041,45 +5751,28 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.4-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda - pypi: ./ - - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - docs: - channels: - - url: https://conda.anaconda.org/conda-forge/ - indexes: - - https://pypi.org/simple - packages: + - pypi: git+https://github.com/openforcefield/openff-sphinx-theme.git#7211f3ec83412afb20ce1ca2873fbb3e5dee18ea + - pypi: https://files.pythonhosted.org/packages/0a/20/e022dbc6b4753a9bc9fc5fb28a27163430c1731b9913997f6544c1b2518c/lxml-6.1.3-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8f/b7/559f59d57d18b44c6d1250d2eeaa676e028b9c527431f5d0736478a73ba1/Unidecode-1.4.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a4/62/02da182e544a51a5c3ccf4b03ab79df279f9c60c5e82d5e8bec7ca26ac11/python_slugify-8.0.4-py2.py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a6/a5/c0b6468d3824fe3fde30dbb5e1f687b291608f9473681bbf7dabbf5a87d7/text_unidecode-1.3-py2.py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/e8/21/1260081a2c67105a3bd0f8692ff3c80b5f0cb5fe9f3f8fd4a990f17b8a39/css_html_js_minify-2.5.5-py2.py3-none-any.whl linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -5104,18 +5797,19 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/docutils-0.18.1-py312h7900ff3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda @@ -5127,9 +5821,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -5138,37 +5832,38 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312hf890105_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda @@ -5178,8 +5873,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda @@ -5187,55 +5883,59 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cpu_mkl_h40bd1c6_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cpu_mkl_py312_h999dc20_102.conda @@ -5245,7 +5945,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda @@ -5277,7 +5978,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/alabaster-0.7.16-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -5290,15 +5991,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/dataclasses-0.8-pyhc8e2a94_3.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda @@ -5306,7 +6009,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -5324,14 +6027,15 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.0-h71f4f89_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.1-ha21a7b4_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -5346,11 +6050,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-cache-1.0.1-pyhff2d567_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda @@ -5358,10 +6062,12 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/latexcodec-2.0.1-pyh9f0ad1d_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-3.0.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda @@ -5370,7 +6076,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/myst-nb-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/myst-parser-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -5381,10 +6087,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -5396,7 +6108,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -5408,17 +6120,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-0.26.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-docutils-1.0.3-pyhcf101f3_4.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -5426,10 +6141,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/snowballstemmer-3.1.1-pyhd8ed1ab_0.conda @@ -5451,6 +6167,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -5462,20 +6179,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - pypi: ./ - pypi: git+https://github.com/openforcefield/openff-sphinx-theme.git#7211f3ec83412afb20ce1ca2873fbb3e5dee18ea - - pypi: https://files.pythonhosted.org/packages/3d/e0/a65b64f34d556925faef2c4f14167d58c571bc15a3e1f2bba71138830562/lxml-6.1.2-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/0a/20/e022dbc6b4753a9bc9fc5fb28a27163430c1731b9913997f6544c1b2518c/lxml-6.1.3-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl - pypi: https://files.pythonhosted.org/packages/8f/b7/559f59d57d18b44c6d1250d2eeaa676e028b9c527431f5d0736478a73ba1/Unidecode-1.4.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a4/62/02da182e544a51a5c3ccf4b03ab79df279f9c60c5e82d5e8bec7ca26ac11/python_slugify-8.0.4-py2.py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a6/a5/c0b6468d3824fe3fde30dbb5e1f687b291608f9473681bbf7dabbf5a87d7/text_unidecode-1.3-py2.py3-none-any.whl @@ -5487,7 +6204,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/alabaster-0.7.16-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -5501,15 +6218,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/dataclasses-0.8-pyhc8e2a94_3.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda @@ -5517,7 +6235,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -5535,14 +6253,15 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.0-h71f4f89_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.1-ha21a7b4_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda @@ -5557,11 +6276,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-cache-1.0.1-pyhff2d567_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda @@ -5569,10 +6288,12 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/latexcodec-2.0.1-pyh9f0ad1d_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-3.0.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda @@ -5581,7 +6302,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/myst-nb-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/myst-parser-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda @@ -5593,10 +6314,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -5608,7 +6335,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -5620,17 +6347,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-0.26.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-docutils-1.0.3-pyhcf101f3_4.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -5638,10 +6368,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/snowballstemmer-3.1.1-pyhd8ed1ab_0.conda @@ -5663,6 +6394,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -5674,20 +6406,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda @@ -5712,18 +6444,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/docutils-0.18.1-py312h81bd7bf_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda @@ -5734,9 +6466,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py312h2cd32f3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py312h3093aea_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda @@ -5744,48 +6477,49 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h0419b56_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hdeff4eb_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hfd060cd_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.5-h1c27d2d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -5794,51 +6528,54 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.13.0-cpu_generic_hf893bd3_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py312h3093aea_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312ha003a3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312h4e908a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312hfd57c5c_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py312hb9d4441_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd1323d7_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.13.0-cpu_generic_py312_ha1580ae_2.conda @@ -5848,7 +6585,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py312h1c380c7_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda @@ -5873,12 +6610,21 @@ environments: - pypi: https://files.pythonhosted.org/packages/8f/b7/559f59d57d18b44c6d1250d2eeaa676e028b9c527431f5d0736478a73ba1/Unidecode-1.4.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a4/62/02da182e544a51a5c3ccf4b03ab79df279f9c60c5e82d5e8bec7ca26ac11/python_slugify-8.0.4-py2.py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a6/a5/c0b6468d3824fe3fde30dbb5e1f687b291608f9473681bbf7dabbf5a87d7/text_unidecode-1.3-py2.py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/dd/1f/a180b57d9eeabaab77f9d5aa30356898ea749c4795596a8f66d1eb6bef2e/lxml-6.1.3-cp312-cp312-macosx_10_13_universal2.whl - pypi: https://files.pythonhosted.org/packages/e8/21/1260081a2c67105a3bd0f8692ff3c80b5f0cb5fe9f3f8fd4a990f17b8a39/css_html_js_minify-2.5.5-py2.py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/ee/a4/55eb54507073089ab27743c5da2113c84f0d0b1715b33175fdd943c9652d/lxml-6.1.2-cp312-cp312-macosx_10_13_universal2.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + examples-ambertools-py312: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -5898,14 +6644,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -5917,14 +6666,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/docutils-0.18.1-py312h7900ff3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda @@ -5932,28 +6683,31 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312hf890105_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -5961,7 +6715,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -5969,25 +6723,27 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda @@ -5998,79 +6754,93 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libsass-0.23.0-py312h8285ef7_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.13.0-cuda129_mkl_h546cc0b_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.13.0-cuda129_mkl_py312_h0509a7e_302.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda @@ -6089,6 +6859,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda @@ -6100,9 +6871,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/alabaster-0.7.16-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -6115,25 +6885,28 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/dataclasses-0.8-pyhc8e2a94_3.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -6143,6 +6916,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda @@ -6151,19 +6925,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.0-h71f4f89_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -6171,47 +6946,52 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-cache-1.0.1-pyhff2d567_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/latexcodec-2.0.1-pyh9f0ad1d_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-3.0.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/myst-nb-1.4.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/myst-parser-3.0.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -6223,7 +7003,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda @@ -6232,20 +7013,25 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-0.26.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pybtex-docutils-1.0.3-pyhcf101f3_4.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -6253,31 +7039,24 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/snowballstemmer-3.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinx-6.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinx-notfound-page-1.1.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-applehelp-2.0.0-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-bibtex-2.5.0-pyhd8ed1ab_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-devhelp-2.0.0-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-htmlhelp-2.1.0-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-jsmath-1.0.1-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-qthelp-2.0.0-pyhd8ed1ab_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/sphinxcontrib-serializinghtml-2.0.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/tabulate-0.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -6289,35 +7068,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda - pypi: ./ - - pypi: git+https://github.com/openforcefield/openff-sphinx-theme.git#7211f3ec83412afb20ce1ca2873fbb3e5dee18ea - - pypi: https://files.pythonhosted.org/packages/3d/e0/a65b64f34d556925faef2c4f14167d58c571bc15a3e1f2bba71138830562/lxml-6.1.2-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/8f/b7/559f59d57d18b44c6d1250d2eeaa676e028b9c527431f5d0736478a73ba1/Unidecode-1.4.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a4/62/02da182e544a51a5c3ccf4b03ab79df279f9c60c5e82d5e8bec7ca26ac11/python_slugify-8.0.4-py2.py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/a5/c0b6468d3824fe3fde30dbb5e1f687b291608f9473681bbf7dabbf5a87d7/text_unidecode-1.3-py2.py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/e8/21/1260081a2c67105a3bd0f8692ff3c80b5f0cb5fe9f3f8fd4a990f17b8a39/css_html_js_minify-2.5.5-py2.py3-none-any.whl - mm-py312: - channels: - - url: https://conda.anaconda.org/conda-forge/ - indexes: - - https://pypi.org/simple - packages: + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -6345,10 +7128,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda @@ -6359,7 +7142,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda @@ -6374,9 +7157,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -6386,39 +7169,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda @@ -6429,38 +7212,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312ha7fb451_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda @@ -6470,34 +7254,34 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py312h5b540b4_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py312_h38523ed_100.conda @@ -6507,8 +7291,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda @@ -6541,7 +7325,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -6554,16 +7338,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda @@ -6572,7 +7358,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -6591,19 +7377,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -6612,42 +7399,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -6659,7 +7455,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -6670,8 +7466,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -6682,10 +7479,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -6697,8 +7495,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -6709,6 +7508,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -6720,17 +7520,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl @@ -6738,13 +7539,13 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl osx-arm64: @@ -6753,7 +7554,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -6767,16 +7568,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -6784,7 +7587,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -6803,19 +7606,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -6824,43 +7628,52 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -6872,7 +7685,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -6883,8 +7696,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.1-pyhc7ab6ef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -6895,10 +7709,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -6910,8 +7725,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -6922,6 +7738,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -6933,21 +7750,21 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py312h52216ed_100.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda @@ -6975,10 +7792,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py312hada1361_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda @@ -6988,7 +7805,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py312h163523d_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py312h84d8aaf_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda @@ -7003,9 +7820,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py312h3093aea_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda @@ -7014,49 +7831,50 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py312hdeff4eb_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -7064,24 +7882,24 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.11.0-cpu_generic_h931913c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312hedd3284_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312ha6a25cf_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py312h3093aea_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda @@ -7091,34 +7909,34 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py312h60fbb24_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py312h3a9d78d_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py312h9052ff5_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312ha003a3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py312hc8151c1_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312h4e908a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312hfd57c5c_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py312hb9d4441_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd1323d7_0_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.11.0-cpu_generic_py312_h7a5249f_2.conda @@ -7128,7 +7946,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py312h7e68b95_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py312he5ca3e3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda @@ -7154,27 +7972,35 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py312_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/14/43/f4b1bd1b2888798a1409808889a25ea1ba49eaabce7d681ed27734c2df9d/librt-0.15.0-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda + examples-ambertools-py313: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -7194,18 +8020,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -7216,32 +8042,32 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -7251,14 +8077,14 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -7266,7 +8092,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -7274,30 +8100,30 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda @@ -7305,103 +8131,103 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312ha7fb451_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py313h28270f8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h6d35a0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py313_h306cf19_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda @@ -7412,7 +8238,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda @@ -7422,7 +8248,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -7435,16 +8261,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda @@ -7454,7 +8282,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -7473,19 +8301,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -7494,42 +8323,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -7540,8 +8378,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -7552,8 +8390,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -7564,10 +8403,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -7579,8 +8419,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -7591,6 +8432,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -7602,17 +8444,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl @@ -7620,26 +8462,20 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - mm-py313: - channels: - - url: https://conda.anaconda.org/conda-forge/ - indexes: - - https://pypi.org/simple - packages: linux-64: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda @@ -7667,10 +8503,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py313h55b89ea_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda @@ -7681,7 +8517,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda @@ -7696,9 +8532,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda @@ -7708,39 +8544,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda @@ -7751,38 +8587,39 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313h6b4ec16_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py313hc8edb43_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda @@ -7792,34 +8629,34 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py313h8d6ea97_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hf6604e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h85d92b1_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h80991f8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h69cd997_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py313h843e2db_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hb101c97_101_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py313_h43789e0_100.conda @@ -7829,8 +8666,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda @@ -7862,7 +8699,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -7875,16 +8712,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda @@ -7893,7 +8732,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -7912,19 +8751,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -7933,42 +8773,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -7980,7 +8829,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -7991,8 +8840,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -8003,10 +8853,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -8018,8 +8869,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -8030,6 +8882,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -8041,16 +8894,17 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl @@ -8058,13 +8912,13 @@ environments: - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl osx-arm64: @@ -8073,7 +8927,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda @@ -8087,16 +8941,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -8104,7 +8960,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -8123,19 +8979,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -8144,43 +9001,52 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -8192,7 +9058,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -8203,8 +9069,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -8215,10 +9082,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -8230,8 +9098,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda @@ -8242,6 +9111,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -8253,20 +9123,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py313h53c0e3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py313h47fe9ef_100.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda @@ -8294,10 +9164,10 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py313h3c37e74_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py313h056b358_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py313h2af2deb_4.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py313h9ca8f16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py313h996ddf1_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py313h1188861_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda @@ -8307,7 +9177,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py313h65a2061_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py313hcdf3177_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py313h750ce70_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py313h7e1263c_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda @@ -8322,9 +9192,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py313h2af2deb_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py313h738389e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda @@ -8333,50 +9203,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py313h4847772_5.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.13.15-hb350d79_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda @@ -8384,24 +9255,24 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.12.1-cpu_generic_h931913c_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313h466ddcb_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313ha26f9e8_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py313h65a2061_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py313h43b7ab6_2.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py313h2af2deb_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py313hcb059c8_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py313haf6918d_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py313h6688731_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda @@ -8411,35 +9282,35 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py313hdc65ad0_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py313h685adab_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py313hac9060f_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313hce9b930_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313h24c19cf_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py313h6e8b90c_0_khronos.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py313h5c89e09_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py313h1188861_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py313h7bddb08_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h45e5a15_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h4ede67f_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py313h65a2061_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py313he63d9c2_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py313h39782a4_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py313ha5d34ea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313hb909e90_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py313h212e517_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313h237c01f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py313h680bcb3_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py313hd26da8f_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py313h8ce7a46_0.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hf1cfe1e_101_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hb59dee6_103_cp313.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py313h60b29cd_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py313h33ca41b_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.12.1-cpu_generic_py313_h9c14ac3_0.conda @@ -8449,7 +9320,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py313hd3dfd35_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda - - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py313h3b23316_0.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py313h52f5312_0.conda @@ -8474,28 +9345,34 @@ environments: - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/3e/e6/36c2299b7a94b84fdd01220d8a777a71be5be0925bb0dbdf71c0a06a34d9/librt-0.15.0-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/de/cf/862010ee800ca9c2bd0c4c0dacf0f092e5411824a09b8f97ad4be8fe250e/mypy-2.3.1-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl - p1: - - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + examples-py312: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda @@ -8514,18 +9391,16 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py313h55b89ea_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda @@ -8536,49 +9411,43 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda @@ -8586,7 +9455,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda @@ -8594,30 +9463,28 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda @@ -8625,102 +9492,97 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313h6b4ec16_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py313hc8edb43_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py313h28270f8_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hf6604e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h6d35a0d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/packmol-21.2.1-h4537401_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h80991f8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h69cd997_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py313h843e2db_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hb101c97_101_cp313.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py313_h306cf19_300.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda @@ -8728,7 +9590,4445 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py312h5b540b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/packmol-21.2.1-h4537401_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py312_h38523ed_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py312hc61c88d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.1-pyh7a1b43c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.1-pyhc7ab6ef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-core-cpp-1.16.3-he5ae378_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-identity-cpp-1.13.3-h05177fb_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-blobs-cpp-12.18.0-h409340b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-common-cpp-12.14.0-h7cba3ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-files-datalake-cpp-12.16.0-h16bb3af_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/backports.zstd-1.7.0-py312h1a36842_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-1.2.0-hf00d406_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-bin-1.2.0-he4a93e4_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmp-6.3.0-hf5e55b1_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmpy2-2.3.1-py312h1af6244_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/graphite2-1.3.15-h784d473_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/greenlet-3.5.5-py312h6510ced_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py312h2cd32f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-acero-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hfd060cd_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.5-h1c27d2d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsodium-1.0.22-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.11.0-cpu_generic_h931913c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py312h3a9d78d_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/packmol-21.2.1-h2760ab1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.11.0-cpu_generic_py312_h7a5249f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyyaml-6.0.3-py312h04c11ed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyzmq-27.2.0-py312hcedbef1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/qhull-2020.2-h420ef59_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py312h1c380c7_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/snappy-1.2.2-hada39a4_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sqlalchemy-2.0.52-py312h2c919a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/symengine-0.14.0-h834fa9d_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tensorboard-data-server-0.7.0-py312h9536bd2_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-hbeba79b_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tornado-6.5.8-py312h2bbb03f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/unicodedata2-17.0.1-py312h2bbb03f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxau-1.0.12-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxdmcp-1.1.5-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xxhash-0.8.3-h579eaed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h74c22ad_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yarl-1.24.5-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h10816f8_11.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/14/43/f4b1bd1b2888798a1409808889a25ea1ba49eaabce7d681ed27734c2df9d/librt-0.15.0-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + examples-py313: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cupti-12.9.79-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvcc-tools-12.9.86-he02047a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvdisasm-12.9.88-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-12.9.86-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py313hcc39c74_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudss-0.8.0.10-h58dd1b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py313h28270f8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h6d35a0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/packmol-21.2.1-h4537401_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py313_h306cf19_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py313h5636b41_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py313hcc39c74_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.5-hb828d84_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py313h8d6ea97_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h85d92b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/packmol-21.2.1-h4537401_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py313_h43789e0_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py313h5636b41_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py313h53c0e3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-core-cpp-1.16.3-he5ae378_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-identity-cpp-1.13.3-h05177fb_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-blobs-cpp-12.18.0-h409340b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-common-cpp-12.14.0-h7cba3ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-files-datalake-cpp-12.16.0-h16bb3af_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/backports.zstd-1.7.0-py313h8c7ad59_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-1.2.0-hf00d406_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-bin-1.2.0-he4a93e4_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py313h3c37e74_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py313h056b358_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py313h2af2deb_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py313h996ddf1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py313h1188861_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py313h750ce70_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmp-6.3.0-hf5e55b1_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmpy2-2.3.1-py313h0091f1d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/graphite2-1.3.15-h784d473_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/greenlet-3.5.5-py313h1188861_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py313hb70fddd_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py313h738389e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-acero-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py313hf08f565_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.13.15-hb350d79_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.5-h1c27d2d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsodium-1.0.22-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.12.1-cpu_generic_h931913c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py313h65a2061_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py313h43b7ab6_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py313hcb059c8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py313haf6918d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py313h6688731_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py313h685adab_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313h24c19cf_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py313h6e8b90c_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py313h5c89e09_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/packmol-21.2.1-h2760ab1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py313h1188861_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h4ede67f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py313he63d9c2_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py313h39782a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py313ha5d34ea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313h237c01f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py313h680bcb3_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py313hd26da8f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py313h8ce7a46_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hb59dee6_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py313h60b29cd_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py313h33ca41b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.12.1-cpu_generic_py313_h9c14ac3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyyaml-6.0.3-py313h65a2061_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyzmq-27.2.0-py312hcedbef1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/qhull-2020.2-h420ef59_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py313h4a08176_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py313h52f5312_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/snappy-1.2.2-hada39a4_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sqlalchemy-2.0.52-py313h12dd151_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/symengine-0.14.0-h834fa9d_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tensorboard-data-server-0.7.0-py313hc7e6878_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-hbeba79b_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tornado-6.5.8-py313h0997733_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxau-1.0.12-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxdmcp-1.1.5-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xxhash-0.8.3-h579eaed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h74c22ad_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yarl-1.24.5-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h10816f8_11.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py313_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/3e/e6/36c2299b7a94b84fdd01220d8a777a71be5be0925bb0dbdf71c0a06a34d9/librt-0.15.0-cp313-cp313-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/de/cf/862010ee800ca9c2bd0c4c0dacf0f092e5411824a09b8f97ad4be8fe250e/mypy-2.3.1-cp313-cp313-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + mm-py312: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cupti-12.9.79-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvcc-tools-12.9.86-he02047a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvdisasm-12.9.88-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-12.9.86-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudss-0.8.0.10-h58dd1b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py312hff916ba_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312h5a97af1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py312_h51dba9f_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py312h811769c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py312hd652fd9_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py312h3f22e6b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py312he9c40d5_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py312h0a2e395_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py312h4c3975b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py312h27102bb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py312h04c1168_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py312h8285ef7_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py312ha084767_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py312h4c94fcb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py312h0f77346_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py312h5b540b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py312h80505a6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py312hdfcc665_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py312h7bd0bee_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py312h2054cf2_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py312h0d868a3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py312_h38523ed_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py312h8a5da7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py312h3ecb6ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py312h3226591_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py312h54fa4ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py312h5253ce2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py312h4eba8b5_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py312h4c3975b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py312h8a5da7c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8d/fe/7c42327a3b21e84681f691982cbfe43f334a3685f3b683b72c376476c4fa/mypy-2.3.1-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh8b19718_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.1-pyh7a1b43c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.1-pyhc7ab6ef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wheel-0.48.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py312h52216ed_100.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-core-cpp-1.16.3-he5ae378_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-identity-cpp-1.13.3-h05177fb_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-blobs-cpp-12.18.0-h409340b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-common-cpp-12.14.0-h7cba3ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-files-datalake-cpp-12.16.0-h16bb3af_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/backports.zstd-1.7.0-py312h1a36842_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/biopython-1.88-py312h2bbb03f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/blosc-1.21.6-h7dd00d9_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-1.2.0-hf00d406_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-bin-1.2.0-he4a93e4_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py312ha52686f_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py312h3093aea_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py312h6510ced_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.11-nompi_haf1500d_100.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py312h163523d_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py312h84d8aaf_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmp-6.3.0-hf5e55b1_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmpy2-2.3.1-py312h1af6244_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/graphite2-1.3.15-h784d473_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/greenlet-3.5.5-py312h6510ced_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py312h2cd32f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf4-4.2.15-h2ee6834_7.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf5-2.1.0-nompi_hebe1841_110.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-acero-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py312hdeff4eb_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsodium-1.0.22-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.11.0-cpu_generic_h931913c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312ha6a25cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py312h04c11ed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py312h07c8dfe_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py312hb3ab3e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/netcdf-fortran-4.6.3-nompi_he024a0a_101.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py312h60fbb24_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py312h3a9d78d_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py312h9052ff5_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py312h381a2f6_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py312hc8151c1_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py312haf7f77e_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py312h7d9569a_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py312h8b921b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py312ha7df8c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.11.0-cpu_generic_py312_h7a5249f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyyaml-6.0.3-py312h04c11ed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyzmq-27.2.0-py312hcedbef1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/qhull-2020.2-h420ef59_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py312h7e68b95_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py312he5ca3e3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py312h4519d97_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/snappy-1.2.2-hada39a4_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sqlalchemy-2.0.52-py312h2c919a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/symengine-0.14.0-h834fa9d_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tensorboard-data-server-0.7.0-py312h9536bd2_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-hbeba79b_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tornado-6.5.8-py312h2bbb03f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/unicodedata2-17.0.1-py312h2bbb03f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libice-1.1.2-h1a92334_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libsm-1.2.6-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libx11-1.8.13-hf948f5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxau-1.0.12-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxdmcp-1.1.5-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxext-1.3.7-hb001647_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxt-1.3.1-hb001647_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xxhash-0.8.3-h579eaed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h74c22ad_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yarl-1.24.5-py312h04c11ed_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h10816f8_11.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py312_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/14/43/f4b1bd1b2888798a1409808889a25ea1ba49eaabce7d681ed27734c2df9d/librt-0.15.0-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + mm-py313: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/openeye/ + indexes: + - https://pypi.org/simple + packages: + cuda12: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cudart-12.9.79-h5888daf_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cuobjdump-12.9.82-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-cupti-12.9.79-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvcc-tools-12.9.86-he02047a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvdisasm-12.9.88-hffce074_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-12.9.86-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvtx-12.9.79-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvvm-tools-12.9.86-h4bc722e_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcap-2.78-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcublas-12.9.2.10-h676940d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudnn-9.10.2.21-hf7e9902_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcudss-0.8.0.10-h58dd1b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufile-1.14.1.1-hbc026e6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurand-10.3.10.19-h676940d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusparse-12.5.10.65-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmagma-2.10.0-ha7672b3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnl-3.11.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnvjitlink-12.9.86-hecca717_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cuda129_mkl_h6b8258c_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libudev1-257.13-h084b8d7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nccl-2.30.7.1-h4d09622_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cuda129py313h28270f8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h6d35a0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cuda129_mkl_py313_h306cf19_300.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/triton-3.7.1-cuda129py313h246eb7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h09e67af_11.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.3.3-hce19668_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py313hd6074c6_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ambertools-26.0-cuda_None_nompi_py313h34d38f2_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-auth-0.10.4-hb7a77c6_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-cal-0.9.14-h2aa3ae6_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-common-0.14.2-hb03c661_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-compression-0.3.2-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-event-stream-0.7.1-h6ffeea8_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-http-0.11.0-h38ae05a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-io-0.27.3-h6f4d18d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-mqtt-0.16.0-h21f4ec5_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-s3-0.12.8-h46fcd08_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-c-sdkutils-0.2.7-h720e601_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-checksums-0.2.10-h720e601_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-crt-cpp-0.40.1-h102d43b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/aws-sdk-cpp-1.11.833-hc7390e0_9.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-core-cpp-1.16.3-h206d751_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-identity-cpp-1.13.3-h71f81a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-blobs-cpp-12.18.0-h74b55db_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-common-cpp-12.14.0-hf596fc9_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/azure-storage-files-datalake-cpp-12.16.0-h1f05bef_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.7.0-py313h8f72f4d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/biopython-1.88-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h505cf86_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-h9908984_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py313h2fc2bef_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_10.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.8-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py313ha52865f_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.3-py313hc8edb43_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-13.3.33-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hac629b4_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-3.4.0.100-h3bcb7cf_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fmt-12.1.0-h76c4fd7_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.3-h4db4eae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freesasa-python-2.2.1-py313h07c4f96_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py313h6b9daa2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gemmi-0.7.5-py313hbaa079c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gflags-2.3.1-h54a6638_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/glog-0.7.1-hb7133d2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmp-6.3.0-hfd2156b_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/gmpy2-2.3.1-py313ha4a6282_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/graphite2-1.3.15-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.5-py313h5d5ffb9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/grpcio-1.82.1-py313hc3642a2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hdf5-2.1.0-nompi_h654f344_110.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/hf-xet-1.5.2-py310hb823017_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lerc-4.2.0-hdb68285_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libabseil-20260526.0-cxx17_h0dc7533_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-25.0.0-hcc2f0d9_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-acero-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-compute-25.0.0-h53684a4_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-dataset-25.0.0-h635bf11_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libarrow-substrait-25.0.0-h66fbfdd_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py313hfaae9d9_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-ha411449_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-h018ffa1_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcufft-12.3.0.29-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-hd45a770_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h373387f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-h280c20c_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libevent-2.1.12-hf998b51_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h5e6c136_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-storage-3.8.0-hdbdcf42_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgrpc-1.82.1-h792040b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h0cb94f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.2.0-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libmpdec-4.0.0-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.10.1-nompi_he3e3c8e_201.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h74cf4be_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-1.27.0-h3133023_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libopentelemetry-cpp-headers-1.27.0-ha770c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libparquet-25.0.0-h7376487_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h922cc85_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpq-18.6-h9d76c99_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/librdkit-2026.03.1-h4dfd318_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libre2-11-2025.11.05-h60473fc_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.22-hebe6cf0_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.4-h13e7031_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-h6154650_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libthrift-0.22.0-h7d032f7_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.11.3-hfe17d71_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-16-2.15.3-hca6bf5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.15.3-h49c6c72_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.11.1-py313h134213a_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/multiprocess-0.70.19-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.3-nompi_hd5f62d4_101.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nh3-0.3.7-py310h300b7de_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlohmann_json-3.12.0-h54a6638_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nlopt-2.11.0-np2py313h73dcb5b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/nnpops-0.7-cpu_py313h8d6ea97_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numba-0.67.0-py313h901f96d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/onednn-3.12-omp_h83de36e_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py313h85d92b1_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py313h6bdb861_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/orc-2.3.1-h443056b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py313hbfd7664_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py313hc4ed87d_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.47-h8b3dc9c_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/prometheus-cpp-1.3.0-ha5d0236_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/propcache-0.5.2-py313h3dea7bd_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/protobuf-7.35.1-py313h098d647_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py313h78bf25f_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-core-25.0.0-py313h98bfbea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py313ha7f9b3b_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/python-xxhash-3.7.0-py313heab5758_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pytorch-2.12.1-cpu_mkl_py313_h43789e0_100.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py313h3dea7bd_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.2.0-py312h8a5ba0d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.1-py313h66a1ddb_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-hd6e31c0_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scikit-learn-1.9.0-np2py313h16d504d_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/scipy-1.18.0-py313h4b8bb8b_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sleef-3.9.0-ha0421bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.52-py313h54dd161_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/symengine-0.14.0-h5b94145_3.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tbb-2023.0.0-hab88423_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tensorboard-data-server-0.7.0-py313h3c54b1c_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h1df4ec4_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.8-py313h07c4f96_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-h280c20c_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-h0d788c3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-h7cc23a3_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb03c661_1.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-h7cc23a3_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/xxhash-0.8.3-hec8ed23_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-hebe6cf0_3.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/yarl-1.24.5-py313h3dea7bd_0.conda @@ -8741,7 +14041,234 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-13.3-hcbadf70_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/dill-0.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freesasa-2.2.1-hd8ed1ab_5.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/fsspec-2026.6.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/future-1.0.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/h2-4.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-1.9.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-core-1.9.4-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/panel-material-ui-0.14.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/param-2.4.1-pyhc455866_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/prompt_toolkit-3.0.53-hd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-3.0.4-pyh293190f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.1.1-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-mock-3.15.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/sympy-1.14.0-pyh2585a3b_106.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboard-2.20.0-pyhe01879c_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tensorboardx-2.6.2.2-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tzdata-2026c-h151e31d_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uc-micro-py-2.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/openeye/linux-64/openeye-toolkits-2026.1.0-py313_0.conda + - pypi: ./ + - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/absl-py-2.5.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.7.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.2-pyhd8ed1ab_0.conda @@ -8754,18 +14281,18 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/bokeh-3.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.7.22-hbd8a1cb_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.5.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.4.2-pyhc90fa1f_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/datasets-5.0.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 @@ -8773,7 +14300,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/execnet-2.1.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 @@ -8792,19 +14319,20 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/idna-3.19-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyh01cf8df_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.9-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_1.conda @@ -8813,42 +14341,51 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-1.1.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.2.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.17-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-it-py-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mdurl-0.1.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/mpmath-1.4.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/narwhals-2.25.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-pandoc-7.17.1-h08b4883_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nbformat-5.11.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/networkx-3.6.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/nomkl-1.0-h5ca1d4c_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-2025.09.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2026.01.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/packaging-26.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 @@ -8860,7 +14397,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pint-0.25.3-pyhc364b38_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pip-26.2.1-pyh145f28c_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.26.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.53-pyha770c72_0.conda @@ -8871,8 +14408,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-abi-11-hc364b38_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pybind11-global-3.0.4-pyh648e204_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda @@ -8883,10 +14421,11 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.1-pyhc364b38_0.conda @@ -8896,9 +14435,9 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rich-15.0.0-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyh5552912_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-81.0.0-pyh332efcf_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda - conda: https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.9.2-pyhd8ed1ab_0.conda @@ -8910,6 +14449,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.16.1-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda @@ -8921,37 +14461,250 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/uncertainties-3.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.16-pyhd8ed1ab_0.conda - - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py313h53c0e3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ambertools-26.0-cuda_None_nompi_py313h47fe9ef_100.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-auth-0.10.4-h0f08c97_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-cal-0.9.14-hb9ed60c_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-common-0.14.2-h84a0fba_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-compression-0.3.2-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-event-stream-0.7.1-ha581b6a_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-http-0.11.0-h27f0cb5_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-io-0.27.3-ha24efe8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-mqtt-0.16.0-hf1a914d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-s3-0.12.8-hdc61527_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-c-sdkutils-0.2.7-hf0b4b85_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-checksums-0.2.10-hf0b4b85_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-crt-cpp-0.40.1-h5b5d287_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aws-sdk-cpp-1.11.833-haa98fb3_9.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-core-cpp-1.16.3-he5ae378_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-identity-cpp-1.13.3-h05177fb_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-blobs-cpp-12.18.0-h409340b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-common-cpp-12.14.0-h7cba3ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/azure-storage-files-datalake-cpp-12.16.0-h16bb3af_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/backports.zstd-1.7.0-py313h8c7ad59_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/biopython-1.88-py313h0997733_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/blosc-1.21.6-h7dd00d9_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-1.2.0-hf00d406_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-bin-1.2.0-he4a93e4_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/brotli-python-1.2.0-py313h3c37e74_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/bzip2-1.0.8-h4e30115_10.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/c-ares-1.34.8-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py313h056b358_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/contourpy-1.3.3-py313h2af2deb_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py313h996ddf1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/debugpy-1.8.21-py313h1188861_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-3.4.0.100-h485a483_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.11-nompi_haf1500d_100.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fmt-12.1.0-h99e4e11_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fontconfig-2.18.3-h81aa574_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fonttools-4.63.0-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freesasa-python-2.2.1-py313hcdf3177_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/freetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py313h750ce70_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gemmi-0.7.5-py313h7e1263c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gflags-2.3.1-h784d473_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/glog-0.7.1-h6f9ecc1_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmp-6.3.0-hf5e55b1_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/gmpy2-2.3.1-py313h0091f1d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/graphite2-1.3.15-h784d473_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/greenlet-3.5.5-py313h1188861_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/grpcio-1.82.1-py313hb70fddd_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf4-4.2.15-h2ee6834_7.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hdf5-2.1.0-nompi_hebe1841_110.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/hf-xet-1.5.2-py310he76dbf2_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/icu-78.3-py310h579977c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/khronos-opencl-icd-loader-2024.10.24-hb001647_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py313h738389e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libabseil-20260526.0-cxx17_h4c27e2a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libaec-1.1.5-h8664d51_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-25.0.0-haaed7fe_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-acero-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-compute-25.0.0-h93a2d87_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-dataset-25.0.0-heaff1e6_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libarrow-substrait-25.0.0-h2208e57_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py313h4847772_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlidec-1.2.0-h5295a6a_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlienc-1.2.0-h2ddc9cb_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libedit-3.1.20250104-pl5321h26f1114_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libev-4.33-h1a92334_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libevent-2.1.12-h2757513_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libexpat-2.8.1-hf6b4638_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype-2.14.3-hce30654_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libfreetype6-2.14.3-h2ed5691_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-storage-3.8.0-hc8aed40_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgrpc-1.82.1-hf3e839d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libintl-0.25.1-h493aca8_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libjpeg-turbo-3.2.0-h84a0fba_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libmpdec-4.0.0-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnetcdf-4.10.1-nompi_ha00b61a_201.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libnghttp2-1.68.1-h435687b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libntlm-1.8-h5505292_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-headers-1.27.0-hce30654_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libparquet-25.0.0-h0de02aa_4_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpng-1.6.58-hf5e6511_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpq-18.4-ha770aab_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.13.15-hb350d79_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/librdkit-2026.03.1-h5803ea0_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libre2-11-2025.11.05-h5d15848_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsodium-1.0.22-h74c22ad_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libsqlite-3.53.4-hca69786_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libssh2-1.11.1-hbf2880b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libthrift-0.22.0-h1fb9c8a_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.12.1-cpu_generic_h931913c_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libutf8proc-2.11.3-h2431656_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libuv-1.52.1-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libwebp-base-1.6.0-h202fb40_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-2.15.3-h5654f7c_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzip-1.11.2-h1336266_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libzlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313ha26f9e8_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/markupsafe-3.0.3-py313h65a2061_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/matplotlib-base-3.11.1-py313h43b7ab6_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py313hcb059c8_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py313haf6918d_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multiprocess-0.70.19-py313h6688731_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ncurses-6.6-he64c551_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/netcdf-fortran-4.6.3-nompi_he024a0a_101.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nh3-0.3.7-py310h3639a8a_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlohmann_json-3.12.0-h784d473_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nlopt-2.11.0-np2py313hdc65ad0_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/nnpops-0.7-cpu_py313h685adab_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numba-0.67.0-py313hac9060f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313h24c19cf_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/onednn-3.12-omp_h95bb4b2_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/opencl-headers-2025.06.13-hf6b4638_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py313h6e8b90c_0_khronos.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py313h5c89e09_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/orc-2.3.1-hef2a647_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py313h1188861_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py313h7bddb08_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pcre2-10.47-he63d830_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/perl-5.32.1-7_h4614cfb_perl5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h4ede67f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/prometheus-cpp-1.3.0-h0967b3e_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/propcache-0.5.2-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/protobuf-7.35.1-py313he63d9c2_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py313h39782a4_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-core-25.0.0-py313ha5d34ea_0_cpu.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313h237c01f_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py313h680bcb3_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py313hd26da8f_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-framework-cocoa-12.2.2-py313h8ce7a46_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hb59dee6_103_cp313.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py313h60b29cd_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-xxhash-3.7.0-py313h33ca41b_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pytorch-2.12.1-cpu_generic_py313_h9c14ac3_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyyaml-6.0.3-py313h65a2061_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyzmq-27.2.0-py312hcedbef1_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/qhull-2020.2-h420ef59_5.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.1-py313hd3dfd35_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/re2-2025.11.05-h5d60da5_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/readline-8.3-h8b90a29_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scikit-learn-1.9.0-np2py313h3b23316_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/scipy-1.18.0-py313h52f5312_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sleef-3.9.0-hb028509_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/snappy-1.2.2-hada39a4_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/sqlalchemy-2.0.52-py313h12dd151_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/symengine-0.14.0-h834fa9d_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tensorboard-data-server-0.7.0-py313hc7e6878_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-hbeba79b_4.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/tornado-6.5.8-py313h0997733_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libice-1.1.2-h1a92334_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libsm-1.2.6-h1a92334_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libx11-1.8.13-hf948f5a_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxau-1.0.12-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxdmcp-1.1.5-h84a0fba_2.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxext-1.3.7-hb001647_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xorg-libxt-1.3.1-hb001647_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/xxhash-0.8.3-h579eaed_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h74c22ad_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/yarl-1.24.5-py313h65a2061_0.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zeromq-4.3.5-h10816f8_11.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-1.3.2-h8088a28_3.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zlib-ng-2.3.3-h31dac16_1.conda + - conda: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hf451053_7.conda + - conda: https://conda.anaconda.org/openeye/osx-arm64/openeye-toolkits-2026.1.0-py313_0.conda - pypi: ./ - pypi: https://files.pythonhosted.org/packages/08/52/eefeba09be4ef2a1eb989eb92934561e8e502a6ee3c32654996e4be7e399/types_pyyaml-6.0.12.20260815-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl + - pypi: https://files.pythonhosted.org/packages/3e/e6/36c2299b7a94b84fdd01220d8a777a71be5be0925bb0dbdf71c0a06a34d9/librt-0.15.0-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/5b/91/2b064a117cb2593bc3eb04ee994134ca2a6bf2162c92961769947e3258cc/optype-0.18.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/60/c2/959caec5c46f484b5f8bb6def4b0cf7a45ba6acda26f12b75142d98cc5ae/pandas_stubs-3.0.5.260730-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/65/6c/eea1d03e475217aea95b1d52aee09c97575d05bbc592c39c085b71dab89f/pyarrow_stubs-20.0.0.20260819-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/79/7b/2c79738432f5c924bef5071f933bcc9efd0473bac3b4aa584a6f7c1c8df8/mypy_extensions-1.1.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/8b/41/04dc4fe7e63d7820fa4eff272e95157d30cbea921388f3ab3fe77794cd0b/mypy-2.3.1-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/8d/e2/c08fd1d36ce63ea5a12b85c5d37f4550b5f86a692167e41e5a74222607ae/librt-0.15.0-cp313-cp313-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/b3/a9/eeb1a422a4fbb170ea62365f0d2447b48aa7c2d94ce2222352f496a59cfd/msgpack_types-0.8.0-py3-none-any.whl - - pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - - pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl + - pypi: https://files.pythonhosted.org/packages/de/cf/862010ee800ca9c2bd0c4c0dacf0f092e5411824a09b8f97ad4be8fe250e/mypy-2.3.1-cp313-cp313-macosx_11_0_arm64.whl - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl packages: -- conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda - build_number: 7 - sha256: c0cddb66070dd6355311f7667ce2acccf70d1013edaa6e97f22859502fefdb22 - md5: 887b70e1d607fba7957aa02f9ee0d939 +- conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-8_kmp_llvm.conda + build_number: 8 + sha256: b8de006376660eb12c7fc40803c97e1480bf4bc1253f0d59694b12f81b52fe14 + md5: b4d1b93dd1dab4eea23395fd5e5b357d depends: - llvm-openmp >=9.0.1 license: BSD-3-Clause @@ -8960,8 +14713,8 @@ packages: run_exports: weak: - _openmp_mutex >=4.5 - size: 8244 - timestamp: 1764092331208 + size: 8050 + timestamp: 1788046427177 - conda: https://conda.anaconda.org/conda-forge/linux-64/aiohttp-3.14.3-py312h5d8c7f2_0.conda sha256: 9195587d4ba2614c45ed1300a412869ee3d36b133d67197b3b2164263914b502 md5: fe9eb34a1c0e51dfc5d98f41c5ddc8b8 @@ -9140,9 +14893,9 @@ packages: run_exports: {} size: 100365453 timestamp: 1784083875269 -- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_0.conda - sha256: 9b97ce25a43e1aa998286971da972a13f5803cccb12df45013edff46ed3dc2b3 - md5: 206a3c2e73a15a4956df784f165f4ed8 +- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py312h5cc1888_1.conda + sha256: f6edbce9e164e92929258596ae797fbf28394b6e7f51a50f8d4f4a8d802be7ff + md5: ae00593f27c3455cf443ec5ff5ad3b9e depends: - __glibc >=2.17,<3.0.a0 - cffi >=1.0.1 @@ -9154,11 +14907,11 @@ packages: purls: - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 32886 - timestamp: 1787248069572 -- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_0.conda - sha256: e07a2c721f480ee8109b519ca2201603abcc3aed5a9673fb830adbc9b6768ab8 - md5: db73f7be4911943040efc5ca79c9775e + size: 32895 + timestamp: 1788072685829 +- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py313h995f894_1.conda + sha256: 0fc6e08e0970ebead828b9ba6f7bcdd5c04030a62872a8eb9a1e3b5bff6c1360 + md5: 37037283eae4f3f43484935a8308c45a depends: - __glibc >=2.17,<3.0.a0 - cffi >=1.0.1 @@ -9168,13 +14921,13 @@ packages: license: MIT license_family: MIT purls: - - pkg:pypi/argon2-cffi-bindings?source=compressed-mapping + - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 32918 - timestamp: 1787248057177 -- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_0.conda - sha256: 1b39b6275fd72e7d180d64dda68862f6f9598b2542552205fffad6a329323094 - md5: a4cf00be4eed0c82b87dfd7173ca6723 + size: 32965 + timestamp: 1788072683161 +- conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-26.1.0-py314h89acca1_1.conda + sha256: a7a80db256befdddfd22253122bca93606c425de54a7bb65c71a2e8b0ac76762 + md5: 76d2cb35871372c24d3bf864bd47f5d4 depends: - __glibc >=2.17,<3.0.a0 - cffi >=2.0.0b1 @@ -9186,8 +14939,8 @@ packages: purls: - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 33021 - timestamp: 1787248105067 + size: 32924 + timestamp: 1788072685685 - conda: https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda sha256: 6d71343420292132be0192ddd962b308f7b8a0a0630d1db83fb9d65e8167c6ce md5: e09af397232ef1070e0b6cbf4c64aacb @@ -9718,36 +15471,36 @@ packages: - c-ares >=1.34.8,<2.0a0 size: 228700 timestamp: 1787169971173 -- conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-he90730b_1.conda - sha256: 06525fa0c4e4f56e771a3b986d0fdf0f0fc5a3270830ee47e127a5105bde1b9a - md5: bb6c4808bfa69d6f7f6b07e5846ced37 +- conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3c89d7e_3.conda + sha256: 6b551d9346997bc4c6fadf96b7b92442b8f3244011cc462e4ee77afc714d52c5 + md5: 7b870cffbaa8430290e567a0facd8dca depends: - __glibc >=2.17,<3.0.a0 - - fontconfig >=2.15.0,<3.0a0 + - fontconfig >=2.18.3,<3.0a0 - fonts-conda-ecosystem - - icu >=78.1,<79.0a0 - - libexpat >=2.7.3,<3.0a0 - - libfreetype >=2.14.1 - - libfreetype6 >=2.14.1 - - libgcc >=14 - - libglib >=2.86.3,<3.0a0 - - libpng >=1.6.53,<1.7.0a0 - - libstdcxx >=14 + - icu >=78.3,<79.0a0 + - libexpat >=2.8.1,<3.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 + - libgcc >=15 + - libglib >=2.88.3,<3.0a0 + - libpng >=1.6.58,<1.7.0a0 + - libstdcxx >=15 - libxcb >=1.17.0,<2.0a0 - - libzlib >=1.3.1,<2.0a0 + - libzlib >=1.3.2,<2.0a0 - pixman >=0.46.4,<1.0a0 - xorg-libice >=1.1.2,<2.0a0 - xorg-libsm >=1.2.6,<2.0a0 - - xorg-libx11 >=1.8.12,<2.0a0 - - xorg-libxext >=1.3.6,<2.0a0 + - xorg-libx11 >=1.8.13,<2.0a0 + - xorg-libxext >=1.3.7,<2.0a0 - xorg-libxrender >=0.9.12,<0.10.0a0 license: LGPL-2.1-only or MPL-1.1 purls: [] run_exports: weak: - cairo >=1.18.4,<2.0a0 - size: 989514 - timestamp: 1766415934926 + size: 991011 + timestamp: 1788221336073 - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.1.1-py312h703531f_2.conda sha256: b649eacfd07be8fb889ef609601436dff831b2e9d095ef029601f3f10946c7d6 md5: 3101547f7c22db267bd40988f67d7ab1 @@ -9850,38 +15603,36 @@ packages: run_exports: {} size: 324013 timestamp: 1769155968691 -- conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py312h589e9ff_1.conda - sha256: 12157c219d58e85b0454705ba23caed5b6a1e1129715fab1a38d1c974a82a5ff - md5: da913109cf05fb71022186f534874a5d +- conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py312h8b7ec3f_0.conda + sha256: aaea290a54335ad42ca4a416936c51acbd6f5be7cc2ed6c49fb629f3e8946a31 + md5: 385233507bd4b374469cc6563734c22b depends: - python - - tomli + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - libgcc >=14 - python_abi 3.12.* *_cp312 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/coverage?source=compressed-mapping + - pkg:pypi/coverage?source=hash-mapping run_exports: {} - size: 415149 - timestamp: 1786292729866 -- conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.15.4-py313h55b89ea_1.conda - sha256: 04f234ebf4d9b697b1674108263ad5d651f7ec467ef93f09f34c26be8a32dbf7 - md5: b8f4dc4f7a959ab778cd11e463d90e0f + size: 416603 + timestamp: 1787965687641 +- conda: https://conda.anaconda.org/conda-forge/linux-64/coverage-7.16.0-py313h2af15c8_0.conda + sha256: c95c677deaae32f2cca15f5c6e1a9267d6c0ba072f82d6667596946c5b30dff3 + md5: e53c02d7a82ec851a22628cdd241f182 depends: - python - - tomli - - libgcc >=14 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.13.* *_cp313 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/coverage?source=compressed-mapping + - pkg:pypi/coverage?source=hash-mapping run_exports: {} - size: 423474 - timestamp: 1786292729866 + size: 425215 + timestamp: 1787965687641 - conda: https://conda.anaconda.org/conda-forge/linux-64/cuda-crt-tools-12.9.86-ha770c72_2.conda sha256: 2da9964591af14ba11b2379bed01d56e7185260ee0998d1a939add7fb752db45 md5: 503a94e20d2690d534d676a764a1852c @@ -10104,17 +15855,17 @@ packages: run_exports: {} size: 13146 timestamp: 1771922274215 -- conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_0.conda - sha256: acde70d55f7dbbc043d733427fd6f1ec6ca49db7cbabcf7a656dd29a952b8ad8 - md5: a85c1768af7780d67c6446c17848b76f +- conda: https://conda.anaconda.org/conda-forge/linux-64/eigen-abi-5.0.1.80-hf414acd_1.conda + sha256: 5b88f7addb5b32e6c735bcd37e9a36fff4ef000d6972345b2dca1e9adbe6be3e + md5: 2ee04f99e6b9bf0a1c4e537324cf7e6b constrains: - eigen >=5.0.1,<5.0.2.0a0 license: MPL-2.0 license_family: MOZILLA purls: [] run_exports: {} - size: 13265 - timestamp: 1773744756289 + size: 13454 + timestamp: 1788180248648 - conda: https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda sha256: 6fd5d681fba20adaca771f138ac52dbf0a52e0dc2ac31b9ce7406068d102a9a7 md5: 0717f4eb3d18259358a1fa77edb18917 @@ -10246,19 +15997,19 @@ packages: - libfreetype6 >=2.14.3 size: 175239 timestamp: 1786641011029 -- conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-hb03c661_1.conda - sha256: 4846a3ca0402f3fe33ad84ed50ab213c6aafde4a0faef3c5002f6bf753e21671 - md5: 1cd10eda5692519d01bb20e086e214c9 +- conda: https://conda.anaconda.org/conda-forge/linux-64/fribidi-1.0.16-h7cc23a3_2.conda + sha256: 76dd097bd65d812a9104edb0e266386e152e65928ac5c8eb4f480ce24affc470 + md5: 16d6e5a0f8dbc17bd6669dba6f49bad3 depends: - __glibc >=2.17,<3.0.a0 - - libgcc >=14 + - libgcc >=15 license: LGPL-2.1-or-later purls: [] run_exports: weak: - fribidi >=1.0.16,<2.0a0 - size: 61782 - timestamp: 1785912528684 + size: 62401 + timestamp: 1788385624706 - conda: https://conda.anaconda.org/conda-forge/linux-64/frozenlist-1.8.0-py312h447239a_0.conda sha256: 7f36a4fc42f6d4cb9c5b210b6604b54eba2e5745c92d76241b6f8fce446818d1 md5: 6a42923f35087cc88a9fac31ef096ce6 @@ -10645,54 +16396,54 @@ packages: - keyutils >=1.6.3,<2.0a0 size: 135295 timestamp: 1786739238128 -- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py312h0a2e395_0.conda - sha256: eec7654c2d68f06590862c6e845cc70987b6d6559222b6f0e619dea4268f5dd5 - md5: cd74a9525dc74bbbf93cf8aa2fa9eb5b +- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py312h9be0db6_0.conda + sha256: 09f3578b5cf4484d236e02f5b9fe455e45448419b86ef16aee46d45e9fd3b715 + md5: 6ec45525bac89c279b6e5f4c47eec6bf depends: - python - - libstdcxx >=14 - - libgcc >=14 + - libstdcxx >=15 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.12.* *_cp312 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 77120 - timestamp: 1773067050308 -- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py313hc8edb43_0.conda - sha256: 0447d2901639f295989c5ccba7b1c367ed78b216e0d2705327a8c8a87a31177e - md5: b81883b9dbf5069821c2fb09a8ba1407 + size: 75073 + timestamp: 1787938396652 +- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py313h2551ef2_0.conda + sha256: 6fe07fe3915a718a3d144e9104b26575b411de55ddd8baf85c686d7aa52d058c + md5: cb89d589c15417938ec7f4fe67bc4088 depends: - python - - libstdcxx >=14 - - libgcc >=14 - __glibc >=2.17,<3.0.a0 + - libstdcxx >=15 + - libgcc >=15 - python_abi 3.13.* *_cp313 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 76911 - timestamp: 1773067054809 -- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py314h97ea11e_0.conda - sha256: e3488ea4a336f29e57de8f282bf40c0505cfc482e03004615e694b48e7d9c79f - md5: 7397e418cab519b8d789936cf2dde6f6 + size: 75003 + timestamp: 1787938399572 +- conda: https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.1-py314h5383ef5_0.conda + sha256: e40d5a966edb96ad22412227d98520baa31950d1578a464182b4dcf798457ee2 + md5: bb0d2d018862f44cfb4f5566cb62540c depends: - python - - libstdcxx >=14 - - libgcc >=14 + - libstdcxx >=15 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.14.* *_cp314 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 77363 - timestamp: 1773067048780 + size: 75596 + timestamp: 1787938396640 - conda: https://conda.anaconda.org/conda-forge/linux-64/krb5-1.22.2-hbc21106_2.conda sha256: 2a5c38c85e63df84c4e69ee71439841ce570d259ae3060627bb9a49a938d66f4 md5: 53318d715316929a574f83591308b1f8 @@ -10712,22 +16463,22 @@ packages: - krb5 >=1.22.2,<1.23.0a0 size: 1394333 timestamp: 1786762112514 -- conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda - sha256: 112b5b9462572d970f4abd2912f76a25ee7db158b1e7260163d91dd8a630db84 - md5: 8b3ce45e929cd8e8e5f4d18586b56d8b +- conda: https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h9073bf1_2.conda + sha256: 8cdec1ff3f276cd2069dca0dae4f45f3dc5c224e2d72daef78227832938467a6 + md5: b68c7304d2edb0f1a5bdfb875094d603 depends: - __glibc >=2.17,<3.0.a0 - - libgcc >=14 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - libtiff >=4.7.1,<4.8.0a0 + - libgcc >=15 + - libjpeg-turbo >=3.2.0,<4.0a0 + - libtiff >=4.7.2,<4.8.0a0 license: MIT license_family: MIT purls: [] run_exports: weak: - lcms2 >=2.19.1,<3.0a0 - size: 251971 - timestamp: 1780211695895 + size: 253830 + timestamp: 1788155917881 - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda sha256: 27d83f1188cd19bcb7754a078b3fa7f4cfb8527f8eb2fde54dd01fc529d1adec md5: 449500f2c089da11c40f5c21312e3e07 @@ -10912,17 +16663,17 @@ packages: - libarrow-substrait >=25.0.0,<25.1.0a0 size: 500255 timestamp: 1786315353425 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-9_h5875eb1_mkl.conda - build_number: 9 - sha256: a8c8b832fb56469221612e1f33c1c01868146c85721966b663a35d4248121e7e - md5: 1c05815b5b3742a5f4398d94fec7aa11 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-10_h5875eb1_mkl.conda + build_number: 10 + sha256: 15b4c82e8c1d9f4a609890c8f5409fa42230da29cd91affdeb4d41906549aa1d + md5: fe1a5ccbcba308212c58f9a8059c4b5a depends: - mkl >=2026.1.0,<2027.0a0 constrains: - - blas 2.309 mkl - - libcblas 3.11.0 9*_mkl - - liblapack 3.11.0 9*_mkl - - liblapacke 3.11.0 9*_mkl + - blas 2.310 mkl + - libcblas 3.11.0 10*_mkl + - liblapack 3.11.0 10*_mkl + - liblapacke 3.11.0 10*_mkl track_features: - blas_mkl - blas_mkl_2 @@ -10932,8 +16683,8 @@ packages: run_exports: weak: - libblas >=3.11.0,<4.0a0 - size: 18489 - timestamp: 1786058995640 + size: 18477 + timestamp: 1788077004663 - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hd24cca6_5.conda sha256: a17ae9fd2af96eac7c29072b3e345ec3c2af42f18e33102633ab4440c1168ef7 md5: 0d46f3db184ec649d41c3dfbfe986742 @@ -10953,25 +16704,25 @@ packages: run_exports: {} size: 3151820 timestamp: 1766348212857 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-hd24cca6_1.conda - sha256: fef9f2977ac341fd0fd7802bccffff0f220e4896f6fef29040428071d0aa863b - md5: 4dfa9b413062a24e09938fb6f91af821 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-1.90.0-h1101c1b_2.conda + sha256: f996e7141b50af80aaa30f9c085f0c53dfc1b4c4b5e47e71a3f8b35f304321a0 + md5: 664b3d13fe5fb5d9c364dd9057f43eca depends: - __glibc >=2.17,<3.0.a0 - bzip2 >=1.0.8,<2.0a0 - - icu >=78.1,<79.0a0 - - libgcc >=14 - - liblzma >=5.8.1,<6.0a0 - - libstdcxx >=14 - - libzlib >=1.3.1,<2.0a0 + - icu >=78.3,<79.0a0 + - libgcc >=15 + - liblzma >=5.8.3,<6.0a0 + - libstdcxx >=15 + - libzlib >=1.3.2,<2.0a0 - zstd >=1.5.7,<1.6.0a0 constrains: - boost-cpp <0.0a0 license: BSL-1.0 purls: [] run_exports: {} - size: 3229874 - timestamp: 1766347309472 + size: 3347387 + timestamp: 1788052067046 - conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py312hf890105_5.conda sha256: 7e4fd809fb926627c8c626d1265785c1d0420ea34aa910a0c901c48737474259 md5: 1630127107ab1cfb9ca9468f9318fa29 @@ -11008,15 +16759,15 @@ packages: run_exports: {} size: 124034 timestamp: 1766348701781 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312hf890105_1.conda - sha256: 7c8041d2a5fbccfa5c52e6f77f7b3c548898697532376205ded53f85918df25b - md5: 202fd7a92c2c9ad48eb6ecf4c60a66f2 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py312h4bd2ff9_2.conda + sha256: bb982d5e1253d946b14d112c12aaef6ff3f7f9f4adfa89b6e5e87bbc7391a077 + md5: 6c451200402989e183cc2495b502155a depends: - __glibc >=2.17,<3.0.a0 - - libboost 1.90.0 hd24cca6_1 - - libgcc >=14 - - libstdcxx >=14 - - numpy >=1.23,<3 + - libboost 1.90.0 h1101c1b_2 + - libgcc >=15 + - libstdcxx >=15 + - numpy >=1.25,<3 - python >=3.12,<3.13.0a0 - python_abi 3.12.* *_cp312 constrains: @@ -11025,17 +16776,36 @@ packages: license: BSL-1.0 purls: [] run_exports: {} - size: 128668 - timestamp: 1766347727104 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314h3a4f467_1.conda - sha256: 6e95db8afd7e7988bc6f6ff695660f8dabfd6e8ed5465b3dd0f5f5a4784c77a8 - md5: 4bae81975901f3939de17434076c3f6e + size: 129637 + timestamp: 1788052499221 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py313hcc39c74_2.conda + sha256: 8da235ec3d37da416b8868f1714435df53227047abc5bc92c4361f8d8b3face9 + md5: 72a98a332f93c3421d1bd7b60d261388 depends: - __glibc >=2.17,<3.0.a0 - - libboost 1.90.0 hd24cca6_1 - - libgcc >=14 - - libstdcxx >=14 - - numpy >=1.23,<3 + - libboost 1.90.0 h1101c1b_2 + - libgcc >=15 + - libstdcxx >=15 + - numpy >=1.25,<3 + - python >=3.13,<3.14.0a0 + - python_abi 3.13.* *_cp313 + constrains: + - boost <0.0a0 + - py-boost <0.0a0 + license: BSL-1.0 + purls: [] + run_exports: {} + size: 128985 + timestamp: 1788052443702 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.90.0-py314haf67600_2.conda + sha256: 7f4e815b65aa24dc0324915dcf4b4b8e36b091dd8e2b9a79dfe8350d26dbc99b + md5: 12ba6b21a3302a37121d5c6ba485db2b + depends: + - __glibc >=2.17,<3.0.a0 + - libboost 1.90.0 h1101c1b_2 + - libgcc >=15 + - libstdcxx >=15 + - numpy >=1.25,<3 - python >=3.14,<3.15.0a0 - python_abi 3.14.* *_cp314 constrains: @@ -11044,8 +16814,8 @@ packages: license: BSL-1.0 purls: [] run_exports: {} - size: 130755 - timestamp: 1766348102329 + size: 131568 + timestamp: 1788052336260 - conda: https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-h39a168f_3.conda sha256: e5864f257f839ffc27d681659bac95901f524f602b9121e5dcc5e2df18437f2d md5: 7a2499a177753582fb7ae7e9dc4a908a @@ -11104,16 +16874,16 @@ packages: - libcap >=2.78,<2.79.0a0 size: 124306 timestamp: 1786025967663 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-9_hfef963f_mkl.conda - build_number: 9 - sha256: 8ce1b4cdc6e0feb53c5f8e3cf69b1b2c034f5e2726a4027b2fa6feeb0e7fb93e - md5: cbdd209a7b8cef670cc50830428a3b9d +- conda: https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-10_hfef963f_mkl.conda + build_number: 10 + sha256: 77d5ffec523f85f627df251aae2eefa23518d4eec36dd045e0d40dddc80d69cf + md5: 5447c2bbf73e2e83d14cfa43717f0c14 depends: - - libblas 3.11.0 9_h5875eb1_mkl + - libblas 3.11.0 10_h5875eb1_mkl constrains: - - blas 2.309 mkl - - liblapack 3.11.0 9*_mkl - - liblapacke 3.11.0 9*_mkl + - blas 2.310 mkl + - liblapack 3.11.0 10*_mkl + - liblapacke 3.11.0 10*_mkl track_features: - blas_mkl license: BSD-3-Clause @@ -11122,8 +16892,8 @@ packages: run_exports: weak: - libcblas >=3.11.0,<4.0a0 - size: 18097 - timestamp: 1786059002112 + size: 18127 + timestamp: 1788077011041 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcrc32c-1.1.2-h9c3ff4c_0.tar.bz2 sha256: fd1d153962764433fe6233f34a72cdeed5dcf8a883a85769e8295ce940b5b0c5 md5: c965a5aa0d5c1c37ffc62dff36e28400 @@ -11242,9 +17012,9 @@ packages: run_exports: {} size: 46221876 timestamp: 1761098855347 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.21.0-ha042cf0_5.conda - sha256: 0b6cc13e36cf19ae9b764740112fc591682e189c99353be9f72f3d96ccf29d79 - md5: 0ed167049513943d078a6c997df2b4e0 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.22.0-ha042cf0_0.conda + sha256: 483b7eb97f56fbb3a9cb7190d33012dfa0a5aaed99ede61465563cd97dd82504 + md5: e617deee7af8eb0c04f6296d12b54157 depends: - __glibc >=2.17,<3.0.a0 - krb5 >=1.22.2,<1.23.0a0 @@ -11253,16 +17023,16 @@ packages: - libpsl >=0.23.1,<0.24.0a0 - libssh2 >=1.11.1,<2.0a0 - libzlib >=1.3.2,<2.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - zstd >=1.5.7,<1.6.0a0 license: curl license_family: MIT purls: [] run_exports: weak: - - libcurl >=8.21.0,<9.0a0 - size: 484517 - timestamp: 1787183722915 + - libcurl >=8.22.0,<9.0a0 + size: 499651 + timestamp: 1788340719230 - conda: https://conda.anaconda.org/conda-forge/linux-64/libcusolver-11.7.5.82-h676940d_2.conda sha256: 8691cf6b1585cf6251663029e00485da5a912f6ca0ff7e5c31a6d8d604b29253 md5: bb6e31a0daa64ede76fe8d3fff01c06f @@ -11365,20 +17135,20 @@ packages: run_exports: {} size: 77856 timestamp: 1781203599810 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda - sha256: ac38603008bf1e99b8ed379b1a656a67a70e2841f2b6a069c630cdf6316012d2 - md5: 0abe40a9880086ca4d2e5daf09dceff9 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda + sha256: c8c7583ef063bc3c430f1d48298e5ad24f796a35c22ed5b14183325825a61106 + md5: 6525a0b06aa4fd390795f0740636a9dd depends: - __glibc >=2.17,<3.0.a0 - - libgcc >=14 + - libgcc >=15 license: MIT license_family: MIT purls: [] run_exports: weak: - libffi >=3.7.0,<3.8.0a0 - size: 67576 - timestamp: 1783520858222 + size: 68004 + timestamp: 1787753412298 - conda: https://conda.anaconda.org/conda-forge/linux-64/libflint-3.5.0-h983522c_0.conda sha256: 565c7ae68b115cb72323ed78a8a0e5ab68d3f52012074c0cc92272de5b25ce3d md5: f414058dd9903b55b88ce34083026921 @@ -11420,67 +17190,67 @@ packages: run_exports: {} size: 387671 timestamp: 1786641006460 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_3.conda - sha256: af35751596409fc1a1a81a32b7f1e195bca7f648dfe7c64f8ec4848b3a5003f8 - md5: c471b242d299f8bc1e2b3e0f6e9f4b77 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda + sha256: 24090e675d34403b4ee1cd4372d8f6c0937da7ecfd66a19a57cac2ed0f4ea793 + md5: cba14d01083fc62ffd32c24d7d390633 depends: - __glibc >=2.17,<3.0.a0 - _openmp_mutex >=4.5 constrains: - - libgcc-ng ==16.1.0=*_3 - - libgomp 16.1.0 he0feb66_3 + - libgcc-ng ==16.2.0=*_4 + - libgomp 16.2.0 he0feb66_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 1058775 - timestamp: 1787329503824 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.1.0-h69a702a_3.conda - sha256: d3368af8b654073a0937fc7d3add75dbd09aae0b6e225596685756885b171309 - md5: 824e26366da140518fdc55816eaef929 + size: 1058083 + timestamp: 1787618680111 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-16.2.0-h69a702a_4.conda + sha256: d8e66c14e23f2b3c70410cff5979d9d357e6edfb990b28d8e630852f4d395629 + md5: b3e52878163a841f6fb951989cc0b217 depends: - - libgcc 16.1.0 ha9f2e26_3 + - libgcc 16.2.0 ha9f2e26_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: strong: - libgcc - size: 28291 - timestamp: 1787329509642 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.1.0-h69a702a_3.conda - sha256: 0731a92037731af603b3653a67ffc98e07efc65765ebb603aa2e8fd1250ef21b - md5: 3eae88e54adbd0448f865a74b2771192 + size: 28403 + timestamp: 1787618684957 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-16.2.0-h69a702a_4.conda + sha256: 7653be4d88a4d74676c38dd892914d027dcecc0c65c406be772d31cb641f8cfd + md5: 5e92b8413fd1c8f8f3006f4661b12def depends: - - libgfortran5 16.1.0 h79bb938_3 + - libgfortran5 16.2.0 h6b99dfc_4 constrains: - - libgfortran-ng ==16.1.0=*_3 + - libgfortran-ng ==16.2.0=*_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 28260 - timestamp: 1787329533897 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.1.0-h79bb938_3.conda - sha256: 879e354ea894fe36c18160b000e35316cb3f196ff597f30dca209027ecf0fac2 - md5: 0f1c5c900eb7fbee86871c1f80dbccd3 + size: 28377 + timestamp: 1787618711732 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-16.2.0-h6b99dfc_4.conda + sha256: a5510cbcea3b9e9ab24b336429de997fa727af1dba323031500a962a20e38600 + md5: c22348a769bb072b6184eb6f7f05e4f2 depends: - __glibc >=2.17,<3.0.a0 - - libgcc >=16.1.0 + - libgcc >=16.2.0 constrains: - - libgfortran 16.1.0 + - libgfortran 16.2.0 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 2539158 - timestamp: 1787329516723 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-h45c3219_1.conda - sha256: 4499458124bcf0bd45e8bd17576f9f007cb1373cb3b01659105443f522bab45c - md5: 533cb021c1bfeba9f720e669cd863fdf + size: 2526008 + timestamp: 1787618692926 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libglib-2.88.3-he503a2a_2.conda + sha256: af6c14f387f810c5df491b328ae955329596d3bc73b1e2e091ab5adb46a10759 + md5: 533d342dedadf134c67760ce6fc5b748 depends: - - libgcc >=14 - __glibc >=2.17,<3.0.a0 + - libgcc >=15 - pcre2 >=10.47,<10.48.0a0 - libzlib >=1.3.2,<2.0a0 - libiconv >=1.18,<2.0a0 @@ -11492,11 +17262,11 @@ packages: run_exports: weak: - libglib >=2.88.3,<3.0a0 - size: 4755172 - timestamp: 1786457663614 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.1.0-he0feb66_3.conda - sha256: 5998d3e2ef3ffcae6cd794c87f12acdd7220e69f7685a8ccef3cd2c5f6252831 - md5: 593dc8ed1ed687d4ffff6b8d2fce9d9f + size: 4758097 + timestamp: 1787884091247 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + sha256: 0fe5cb8e0752241ab55e11656ed1b9726248b522d23b929fe7c95b83eb55b9bb + md5: 89d2c1231f47bd818f5d624b9411459d depends: - __glibc >=2.17,<3.0.a0 license: GPL-3.0-only WITH GCC-exception-3.1 @@ -11505,8 +17275,8 @@ packages: run_exports: strong: - _openmp_mutex >=4.5 - size: 641537 - timestamp: 1787329444295 + size: 639968 + timestamp: 1787618616266 - conda: https://conda.anaconda.org/conda-forge/linux-64/libgoogle-cloud-3.8.0-hbc29df5_0.conda sha256: 46126b858d173d6808262e39e3a8aa39946d39aebb5ffb720984dc44f74feafe md5: 60ff8935e16bf2fd302289ec4f129df8 @@ -11577,9 +17347,9 @@ packages: - libgrpc >=1.82.1,<1.83.0a0 size: 6957755 timestamp: 1783588701960 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.3.1-h23af247_0.conda - sha256: a4eac5a21b84e0fc753b72de01781f634fc9ab70fd32a28d6a40a19700c9188a - md5: 29709e61096dd490fff9e833e4c869f6 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libharfbuzz-14.4.0-h23af247_1.conda + sha256: 979b14ba13054aab9e90363809aac470a58b7c37203c330216327356a98c8f60 + md5: c44470b6bfa6a582cb4dd42cbda3401e depends: - __glibc >=2.17,<3.0.a0 - cairo >=1.18.4,<2.0a0 @@ -11593,11 +17363,10 @@ packages: - libstdcxx >=15 - libzlib >=1.3.2,<2.0a0 license: MIT - license_family: MIT purls: [] run_exports: {} - size: 1353639 - timestamp: 1786970872936 + size: 1382623 + timestamp: 1788405508587 - conda: https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.13.0-default_he001693_1000.conda sha256: 5041d295813dfb84652557839825880aae296222ab725972285c5abe3b6e4288 md5: c197985b58bc813d26b42881f0021c82 @@ -11643,16 +17412,16 @@ packages: - libjpeg-turbo >=3.2.0,<4.0a0 size: 650434 timestamp: 1785896381946 -- conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-9_h5e43f62_mkl.conda - build_number: 9 - sha256: 3060d9393e7013a192eb55354def1a522348baa57c3ce4dc9cb904bf392a9ac1 - md5: 255025c2d2df85b72c9ab3105f7611e4 +- conda: https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-10_h5e43f62_mkl.conda + build_number: 10 + sha256: 182f78268834055d24a14f1cc233ef5df0e94d7ff66b0c4e5d4e9df8596c142d + md5: 25dcf7345bd6c4ec965e1e5b9e105233 depends: - - libblas 3.11.0 9_h5875eb1_mkl + - libblas 3.11.0 10_h5875eb1_mkl constrains: - - blas 2.309 mkl - - libcblas 3.11.0 9*_mkl - - liblapacke 3.11.0 9*_mkl + - blas 2.310 mkl + - libcblas 3.11.0 10*_mkl + - liblapacke 3.11.0 10*_mkl track_features: - blas_mkl license: BSD-3-Clause @@ -11661,8 +17430,8 @@ packages: run_exports: weak: - liblapack >=3.11.0,<3.12.0a0 - size: 18128 - timestamp: 1786059007914 + size: 18134 + timestamp: 1788077018484 - conda: https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_1.conda sha256: 9787df8c22a59c9a70d3e5a10db9ad663485e75e9ccc3f09bd092cb7b95e0dab md5: 1390b7c5ac0b1d8e447bc5efa6d3c8c2 @@ -11894,15 +17663,15 @@ packages: - libpq >=18.6,<19.0a0 size: 2719680 timestamp: 1786641133110 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h2840a7c_2.conda - sha256: b5ac3938186516c1091b96414c34f90255da2a3bbd736a0712b22bbf4b5ebf02 - md5: 729db8acaadb9a5e5bb2dc3d9ac84ae4 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libprotobuf-7.35.1-h622638d_3.conda + sha256: 37c51fbc936a6bb8bf5f67c8f056edacaaa41e8603738bc8a4dee186292bb114 + md5: fd307b61cceb36fdca38e1718bdb2893 depends: - __glibc >=2.17,<3.0.a0 - libabseil * cxx17* - libabseil >=20260526.0,<20260527.0a0 - - libgcc >=14 - - libstdcxx >=14 + - libgcc >=15 + - libstdcxx >=15 - libzlib >=1.3.2,<2.0a0 license: BSD-3-Clause license_family: BSD @@ -11910,8 +17679,8 @@ packages: run_exports: weak: - libprotobuf >=7.35.1,<7.35.2.0a0 - size: 3774596 - timestamp: 1783168720126 + size: 3808338 + timestamp: 1787657986197 - conda: https://conda.anaconda.org/conda-forge/linux-64/libpsl-0.23.1-hd9e3e90_1.conda sha256: 09e8effdc89bc5d021349318d32b85594f5b8d8e3ab8f90a85b81f8fe695a566 md5: 77be60417aa572afcb48cbe0f967401d @@ -11928,6 +17697,45 @@ packages: - libpsl >=0.23.1,<0.24.0a0 size: 72519 timestamp: 1786970753847 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.12.14-h0c77377_3_cpython.conda + build_number: 3 + sha256: 6be16a4906d83eb8e9e04375d524f339f426a847cffd294f1ceb0611988dc17a + md5: d247b7632f09324c11f24b5270361385 + depends: + - __glibc >=2.17,<3.0.a0 + - libgcc >=15 + - libstdcxx >=15 + license: Python-2.0 + purls: [] + run_exports: {} + size: 8770625 + timestamp: 1788392466381 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.13.15-hdc7f604_103_cp313.conda + build_number: 103 + sha256: a25db25aad6cbf53e523e1f310713f31372932d5db655f1f2d62a204c7cdf1d7 + md5: e64cd43bbd07afafbc458138e979c851 + depends: + - __glibc >=2.17,<3.0.a0 + - libgcc >=15 + - libstdcxx >=15 + license: Python-2.0 + purls: [] + run_exports: {} + size: 9711017 + timestamp: 1788387797958 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libpython-3.14.7-hdc7f604_106_cp314.conda + build_number: 106 + sha256: 5f879892bd439c3d94f4a97b06c214b9a19c4b92f74d84f0305c6ca1b2b239b2 + md5: 28af2158bb8dbb62e55b0af3b44f9d4a + depends: + - __glibc >=2.17,<3.0.a0 + - libgcc >=15 + - libstdcxx >=15 + license: Python-2.0 + purls: [] + run_exports: {} + size: 10520530 + timestamp: 1788383918299 - conda: https://conda.anaconda.org/conda-forge/linux-64/libraqm-0.11.0-h6406941_0.conda sha256: ab3ccb9fd5816f76b18ee8974d359cd2605ca87d8ddef55369dc461b9986f95c md5: 3ac89a48d224409739dbf6200e524373 @@ -12067,33 +17875,33 @@ packages: - libssh2 >=1.11.1,<2.0a0 size: 306045 timestamp: 1786713107897 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.1.0-h934c35e_3.conda - sha256: 6e98c0283244b5f8bbc0e86f7cba4d4921136bfbabf8da42b898a7a1f10be949 - md5: 470d16b28d90ad4368df1aa5bc7ec18d +- conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-16.2.0-h934c35e_4.conda + sha256: 40b792b0186c1e8859280a1f6f19a54fc50a11b32724fc7b637009c1a9bd302b + md5: 2f2ef0d96de5bdd8c1270ff22fdf9352 depends: - __glibc >=2.17,<3.0.a0 - - libgcc 16.1.0 ha9f2e26_3 + - libgcc 16.2.0 ha9f2e26_4 constrains: - - libstdcxx-ng ==16.1.0=*_3 + - libstdcxx-ng ==16.2.0=*_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 6626421 - timestamp: 1787329526353 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.1.0-hdf11a46_3.conda - sha256: 11df057f95c6d9c52ba16fd291b1608eb3ccf7eedf0c8647a8048c9416449e26 - md5: 3e4550b8d69e0477b618825525189cfc + size: 6613148 + timestamp: 1787618704262 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-16.2.0-hdf11a46_4.conda + sha256: 4cdebd87b76cf53a58a08ebd6d15336daa79c5f0aa34d83a895ac503c0203632 + md5: de0dceacf3e33c5fc88e167885dc8274 depends: - - libstdcxx 16.1.0 h934c35e_3 + - libstdcxx 16.2.0 h934c35e_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: strong: - libstdcxx - size: 28325 - timestamp: 1787329557748 + size: 28459 + timestamp: 1787618737021 - conda: https://conda.anaconda.org/conda-forge/linux-64/libsystemd0-257.13-h084b8d7_1.conda sha256: 2293884d59cf0436c37fc0a4bad71011a8de2a6913610d1c701a7703377c1f75 md5: ea0da9c20bbb221b530810c3c68bbe62 @@ -12124,17 +17932,17 @@ packages: - libthrift >=0.22.0,<0.22.1.0a0 size: 423861 timestamp: 1777018957474 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda - sha256: b31346e1c01ab40a170e91147092ee8fd92b1dee3c66ee47ef025571c879b159 - md5: c1fcb4a88bc15a9f77ad8d27d7af1df9 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-hcc2c06a_1.conda + sha256: 10e125da82ca93e09191e66e5a94d566b2cf8d4024e2a0db3a9114297447e0d9 + md5: 0907d876f460ebc941ae590338b6102f depends: - __glibc >=2.17,<3.0.a0 - - lerc >=4.1.0,<5.0a0 + - lerc >=4.2.0,<5.0a0 - libdeflate >=1.25,<1.26.0a0 - - libgcc >=14 - - libjpeg-turbo >=3.1.4.1,<4.0a0 + - libgcc >=15 + - libjpeg-turbo >=3.2.0,<4.0a0 - liblzma >=5.8.3,<6.0a0 - - libstdcxx >=14 + - libstdcxx >=15 - libwebp-base >=1.6.0,<2.0a0 - libzlib >=1.3.2,<2.0a0 - zstd >=1.5.7,<1.6.0a0 @@ -12143,8 +17951,8 @@ packages: run_exports: weak: - libtiff >=4.7.2,<4.8.0a0 - size: 452337 - timestamp: 1783084902636 + size: 459753 + timestamp: 1787755584172 - conda: https://conda.anaconda.org/conda-forge/linux-64/libtorch-2.12.1-cpu_mkl_h4f7e408_100.conda sha256: 7e3c58fffa49da11b2dd388b0031d7d28632b36591d658881bedf57c69ac93d8 md5: 00e6cb69159e94d2fc13848ce4453e7e @@ -12337,20 +18145,20 @@ packages: - libutf8proc >=2.11.3,<2.12.0a0 size: 85969 timestamp: 1768735071295 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda - sha256: 9b1bdce27a7e31f7d241aeecff67a1f3101d52a2b1e33ccc2cdf2613072bf81f - md5: 01bb81d12c957de066ea7362007df642 +- conda: https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.3-hcfc3c73_0.conda + sha256: aa58bbba56644ffd062a4a9b358782c5eb7560ccead2ab8f7c5c6ede0a7d33a6 + md5: 74a0a409d9f4561265d36b789d3f398a depends: - - libgcc >=14 - __glibc >=2.17,<3.0.a0 + - libgcc >=15 license: BSD-3-Clause license_family: BSD purls: [] run_exports: weak: - - libuuid >=2.42.2,<3.0a0 - size: 40017 - timestamp: 1781625522462 + - libuuid >=2.42.3,<3.0a0 + size: 39998 + timestamp: 1788347719520 - conda: https://conda.anaconda.org/conda-forge/linux-64/libuv-1.52.1-h280c20c_1.conda sha256: 67761d0206f84140047a367eaf9befe03a7e157a29ee25aee0047b40801cc6b6 md5: 01c4ed87826af55996768af6dbc936b4 @@ -12381,9 +18189,9 @@ packages: - libwebp-base >=1.6.0,<2.0a0 size: 428430 timestamp: 1785954557217 -- conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_1.conda - sha256: ce25a1efa85a78a3ce3b16721d9c36153814adbf2fb004a15f72ec69894b4cb1 - md5: 64e856c420205b009da26471d3ac161d +- conda: https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-hb83e432_2.conda + sha256: 7b49e6fd2a584b7f072943e6adf4149677af5121246975278804782d37752837 + md5: 61f0ffba9161cbb3a77722869b21e4bb depends: - __glibc >=2.17,<3.0.a0 - libgcc >=15 @@ -12396,8 +18204,8 @@ packages: run_exports: weak: - libxcb >=1.17.0,<2.0a0 - size: 397355 - timestamp: 1787077466600 + size: 395120 + timestamp: 1787885788278 - conda: https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.38-h280c20c_0.conda sha256: f7e9292dd219a6435bbb1223da9586c3e70d66d169c5a92f08db3f2127df04e9 md5: f7a7ff5a6ab331e037abd34f379a631d @@ -12481,60 +18289,60 @@ packages: - libzlib >=1.3.2,<2.0a0 size: 63713 timestamp: 1785362952714 -- conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h3206bd6_1.conda - sha256: cf74ea3b6c8f0c01ae3cea10ff9451e4475eb39ee99a2c0f1f1627630ef888e5 - md5: dc2ace17c0da02fbb8273e139f84e7ce +- conda: https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-23.1.0-h7148c6a_0.conda + sha256: b6fa85a30cceca3ad7a811ab34f842b9c2ae9d9d4c520e084b62b2abe50e9a70 + md5: 58b4529023435973ab911c3c51892671 depends: - __glibc >=2.17,<3.0.a0 constrains: - intel-openmp <0.0a0 - - openmp 22.1.8|22.1.8.* + - openmp 23.1.0|23.1.0.* license: Apache-2.0 WITH LLVM-exception license_family: APACHE purls: [] run_exports: strong: - - llvm-openmp >=22.1.8 + - llvm-openmp >=23.1.0 - _openmp_mutex >=4.5 - _openmp_mutex * *_llvm - size: 6112252 - timestamp: 1787293213024 -- conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312ha7fb451_0.conda - sha256: 32563a699181b6b5191161559f84274f67edfdd99a52b74cb73d78b75586d352 - md5: 9296579d77058c6bcb24a474631d5647 + size: 6117432 + timestamp: 1787722419188 +- conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py312hb491018_2.conda + sha256: 6ace01e2178517df371a342ae2ad6666827eeece1bcb9739dee56629873f6ddc + md5: 77579ddce0dd5f85915bc30259fda6e3 depends: - python - - libstdcxx >=14 - - libgcc >=14 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - zstd >=1.5.7,<1.6.0a0 + - libstdcxx >=15 - libzlib >=1.3.2,<2.0a0 - python_abi 3.12.* *_cp312 + - zstd >=1.5.7,<1.6.0a0 license: BSD-2-Clause license_family: BSD purls: - - pkg:pypi/llvmlite?source=hash-mapping + - pkg:pypi/llvmlite?source=compressed-mapping run_exports: {} - size: 40428345 - timestamp: 1786971098455 -- conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313h6b4ec16_0.conda - sha256: e0ec0910f47dd8448c5e1ca7f4121b91b4b2c18642f9d1ca3722aba802407bac - md5: a4837acb60b65893a46a14ccb6dbb582 + size: 40829032 + timestamp: 1788013772362 +- conda: https://conda.anaconda.org/conda-forge/linux-64/llvmlite-0.49.0-py313hd9b1b65_2.conda + sha256: c18e11d888f72804efa6b1a2c36e34002c5ab54dad77cd0c9d54516a7b2cb87c + md5: a5a607d598d6d703503f56697310f02c depends: - python - - libstdcxx >=14 - - libgcc >=14 - __glibc >=2.17,<3.0.a0 - - zstd >=1.5.7,<1.6.0a0 + - libgcc >=15 + - libstdcxx >=15 - libzlib >=1.3.2,<2.0a0 + - zstd >=1.5.7,<1.6.0a0 - python_abi 3.13.* *_cp313 license: BSD-2-Clause license_family: BSD purls: - pkg:pypi/llvmlite?source=hash-mapping run_exports: {} - size: 40432023 - timestamp: 1786971101365 + size: 40831919 + timestamp: 1788013772410 - conda: https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-hee9eb32_2.conda sha256: b8c0e930183e6b7f83cd35ace102f2b8c2f0faae41dc05255dc72f247dfc556a md5: e38a3253d72ab07d471483f24947e2a2 @@ -12697,30 +18505,30 @@ packages: run_exports: {} size: 9068707 timestamp: 1785211110030 -- conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hecca717_244.conda - sha256: 0b903cfa21b1a3396b3468d41b8112d49a5bd7ff6642305791caca3af33fbaf2 - md5: 3575c034d908c0567c53ed6a33e9dfd9 +- conda: https://conda.anaconda.org/conda-forge/linux-64/mkl-2026.1.0-hd2095e1_245.conda + sha256: a2699b4db5f93ae7211249f5b8df4981c22765c392cc6d34c18d76994fe3b327 + md5: 5c8b5643ac9b96cd1c5b65a17337ce5c depends: - __glibc >=2.17,<3.0.a0 - _openmp_mutex * *_llvm - _openmp_mutex >=4.5 - - libgcc >=14 - - libstdcxx >=14 - - llvm-openmp >=22.1.8 + - libgcc >=15 + - libstdcxx >=15 + - llvm-openmp >=23.1.0 - tbb >=2023.0.0 license: LicenseRef-IntelSimplifiedSoftwareOct2022 license_family: Proprietary purls: [] run_exports: {} - size: 143113179 - timestamp: 1786085943810 -- conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-he0a73b1_0.conda - sha256: c1fdeebc9f8e4f51df265efca4ea20c7a13911193cc255db73cccb6e422ae486 - md5: 770d00bf57b5599c4544d61b61d8c6c6 + size: 142335878 + timestamp: 1787725704439 +- conda: https://conda.anaconda.org/conda-forge/linux-64/mpc-1.4.0-ha2cb11d_1.conda + sha256: 3d56733fe0f44159787ad086d5e7bdab8b69e6a5a9b6b873a8beb3519f3d8d07 + md5: f0f6c8691a9ed4099d1f287a444e251a depends: - __glibc >=2.17,<3.0.a0 - gmp >=6.3.0,<7.0a0 - - libgcc >=14 + - libgcc >=15 - mpfr >=4.2.2,<5.0a0 license: LGPL-3.0-or-later license_family: LGPL @@ -12728,8 +18536,8 @@ packages: run_exports: weak: - mpc >=1.4.0,<2.0a0 - size: 100245 - timestamp: 1774472435333 + size: 101074 + timestamp: 1787668090174 - conda: https://conda.anaconda.org/conda-forge/linux-64/mpfr-4.2.2-ha2cb11d_1.conda sha256: 0be79ef2ee536e0c5d3ddb4a52bbae9f26d08560623299f33db2f4c4a17c525a md5: 7dcc10f6c0bc3596d5519a710a84dfd4 @@ -12745,54 +18553,54 @@ packages: - mpfr >=4.2.2,<5.0a0 size: 730409 timestamp: 1787236218159 -- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py312h0a2e395_1.conda - sha256: c9764c77dd7f9c581c1d8a24c3024edf777cacfb5a4180de5badc6638dc8590f - md5: a142257c1b69e37cfefc66dc228a4d93 +- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py312h9be0db6_1.conda + sha256: 79266ea6c816d490d6b9f19beb14a683520d8f70df7113a5c18293c20c53fdbf + md5: 371a80205eebd8c13fcb0218c96a2d9c depends: - python + - libstdcxx >=15 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - libstdcxx >=14 - - libgcc >=14 - python_abi 3.12.* *_cp312 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/msgpack?source=hash-mapping + - pkg:pypi/msgpack?source=compressed-mapping run_exports: {} - size: 112800 - timestamp: 1782460774570 -- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py313hc8edb43_1.conda - sha256: 6bc2690c67ba7354affa0498a68998fad8f66759c287706e7ff42c2242e14ccb - md5: edd7c461f72756bd3829f836e107c488 + size: 114260 + timestamp: 1788170252387 +- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py313h2551ef2_1.conda + sha256: 8e05c6e9fd8d35896f109d1605a0335a1bd48580d0fe9d2e1a6c51ab8b9df6ed + md5: 24a1a51e4af587338f42ecc74c9c9e85 depends: - python - - libstdcxx >=14 - - libgcc >=14 - __glibc >=2.17,<3.0.a0 + - libstdcxx >=15 + - libgcc >=15 - python_abi 3.13.* *_cp313 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/msgpack?source=hash-mapping + - pkg:pypi/msgpack?source=compressed-mapping run_exports: {} - size: 112798 - timestamp: 1782460772873 -- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.1-py314h97ea11e_1.conda - sha256: f33032ef3dcb8759309e8a55b0cb989e377ce315122bb86b00c0adbcf6665abf - md5: 1c8698b2012012806ec17a062bb9f339 + size: 114797 + timestamp: 1788170265724 +- conda: https://conda.anaconda.org/conda-forge/linux-64/msgpack-python-1.2.2-py314h5383ef5_1.conda + sha256: 12a167b2490d482e8226b3cd534fefcf5360cc63ab8795d7acd0fb233e0d6b6d + md5: 9fe4a1c314db2c29167abbb31d5c8d64 depends: - python - __glibc >=2.17,<3.0.a0 - - libstdcxx >=14 - - libgcc >=14 + - libstdcxx >=15 + - libgcc >=15 - python_abi 3.14.* *_cp314 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/msgpack?source=hash-mapping + - pkg:pypi/msgpack?source=compressed-mapping run_exports: {} - size: 113343 - timestamp: 1782460776477 + size: 115244 + timestamp: 1788170260195 - conda: https://conda.anaconda.org/conda-forge/linux-64/multidict-6.7.1-py312h8a5da7c_0.conda sha256: 0da7e7f4e69bfd6c98eff92523e93a0eceeaec1c6d503d4a4cd0af816c3fe3dc md5: 17c77acc59407701b54404cfd3639cac @@ -12933,6 +18741,7 @@ packages: constrains: - __glibc >=2.17 license: MIT + license_family: MIT purls: - pkg:pypi/nh3?source=compressed-mapping run_exports: {} @@ -13117,75 +18926,75 @@ packages: run_exports: {} size: 6154097 timestamp: 1787145510322 -- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312h33ff503_0.conda - sha256: 1235aaa0e265d7b0247fe6fb456a55f10f5fddf5349b652727fcdcdff4a26eb4 - md5: 3e15aca2584b6c69dc09ba2aa5ae1503 +- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py312he827f4e_1.conda + sha256: be778735f693d6c1e9b877d7a28fd7d9e8c0d695c5b93a4dd5b8ec4a4317ca13 + md5: e70abe6ab4c60ecb6a51e67903bcec07 depends: - python - __glibc >=2.17,<3.0.a0 - - libstdcxx >=14 - - libgcc >=14 + - libgcc >=15 + - libstdcxx >=15 - liblapack >=3.9.0,<4.0a0 - - libblas >=3.9.0,<4.0a0 - - python_abi 3.12.* *_cp312 - libcblas >=3.9.0,<4.0a0 + - python_abi 3.12.* *_cp312 + - libblas >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/numpy?source=hash-mapping + - pkg:pypi/numpy?source=compressed-mapping run_exports: weak: - numpy >=1.25,<3 - size: 8950985 - timestamp: 1786330619159 -- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hf6604e3_0.conda - sha256: fa2d68708991da31e087b9a250ae8227c6b90b31d30b63a5c3d698b879d4b71a - md5: 29a27a75bfa2f40221f1557dd5e14e65 + size: 9212503 + timestamp: 1788129260074 +- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py313hb5f73ae_1.conda + sha256: e63578403e47177b9a473f39e9e0a7f8642ab9147d6d25038c9a02254abc8c53 + md5: 327039a409a06194be053653bbe49191 depends: - python + - libstdcxx >=15 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - libstdcxx >=14 - - libgcc >=14 - - libblas >=3.9.0,<4.0a0 - python_abi 3.13.* *_cp313 - - libcblas >=3.9.0,<4.0a0 - liblapack >=3.9.0,<4.0a0 + - libblas >=3.9.0,<4.0a0 + - libcblas >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/numpy?source=hash-mapping + - pkg:pypi/numpy?source=compressed-mapping run_exports: weak: - numpy >=1.25,<3 - size: 9049057 - timestamp: 1786330627074 -- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314h2b28147_0.conda - sha256: 124b753583ea9c157301fe78de3e88aa5fa8806bd2da8abaa8808065d1b93d51 - md5: d77631addad93399a90157d2c597e7f3 + size: 9307804 + timestamp: 1788129283036 +- conda: https://conda.anaconda.org/conda-forge/linux-64/numpy-2.5.2-py314hd3a7d6b_1.conda + sha256: d1d5c1e8025bb2389ade51a717f73d34f72b3fb4c6858f54ca637465b3941502 + md5: 8b80e8395626350a957f3b7ad1348cbe depends: - python - - libstdcxx >=14 - - libgcc >=14 - __glibc >=2.17,<3.0.a0 - - python_abi 3.14.* *_cp314 + - libgcc >=15 + - libstdcxx >=15 - libblas >=3.9.0,<4.0a0 - - liblapack >=3.9.0,<4.0a0 + - python_abi 3.14.* *_cp314 - libcblas >=3.9.0,<4.0a0 + - liblapack >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/numpy?source=hash-mapping + - pkg:pypi/numpy?source=compressed-mapping run_exports: weak: - numpy >=1.25,<3 - size: 9119694 - timestamp: 1786330625923 + size: 9372636 + timestamp: 1788129259187 - conda: https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda sha256: 75f3bf733523a338f73d6c276c4a26634877cd970edb558f2769d9fa52b100a9 md5: c2871ba95727fd1382c05db66048b64c @@ -13240,24 +19049,23 @@ packages: run_exports: {} size: 55754 timestamp: 1773844383536 -- conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda - sha256: 3900f9f2dbbf4129cf3ad6acf4e4b6f7101390b53843591c53b00f034343bc4d - md5: 11b3379b191f63139e29c0d19dee24cd +- conda: https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-heb1ab33_2.conda + sha256: 131688a88bea8da92fe418c4558c5073435e2848911bc4c836c3a9dd5994b4aa + md5: a3f3ac7a68d01c198e276dbb99e62032 depends: + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - libgcc >=14 - - libpng >=1.6.50,<1.7.0a0 - - libstdcxx >=14 - - libtiff >=4.7.1,<4.8.0a0 - - libzlib >=1.3.1,<2.0a0 + - libstdcxx >=15 + - libtiff >=4.7.2,<4.8.0a0 + - libzlib >=1.3.2,<2.0a0 + - libpng >=1.6.58,<1.7.0a0 license: BSD-2-Clause - license_family: BSD purls: [] run_exports: weak: - openjpeg >=2.5.4,<3.0a0 - size: 355400 - timestamp: 1758489294972 + size: 391242 + timestamp: 1788425045145 - conda: https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.13-hbde042b_0.conda sha256: 21c4f6c7f41dc9bec2ea2f9c80440d9a4d45a6f2ac13243e658f10dcf1044146 md5: 680608784722880fbfe1745067570b00 @@ -13372,21 +19180,69 @@ packages: run_exports: {} size: 14375668 timestamp: 1787175065962 -- conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_1.conda - sha256: 012096056b97abf1f68c46b7146bd2cbd68c1be762340b4f5dad4fbbe99177bc - md5: c5955c27917ff2234def47f075e71e02 +- conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py314hbf7c79f_0.conda + sha256: b46794ca3701d8882810a745747ed4f806564b3ed7b8ecf1a7c1ff9ad1746bae + md5: 5add96d1376a2d4f7c6f550fb2953b47 depends: - __glibc >=2.17,<3.0.a0 - - ca-certificates + - cuda-nvrtc >=12.9.86,<13.0a0 + - cuda-version >=12.9,<13 + - libcufft >=11.4.1.4,<12.0a0 - libgcc >=14 + - libstdcxx >=14 + - numpy >=1.25,<3 + - ocl-icd >=2.3.4,<3.0a0 + - ocl-icd-system + - python >=3.14,<3.15.0a0 + - python_abi 3.14.* *_cp314 + - rocm-core >=7.2.4,<7.3.0a0 + - scipy + license: LGPL-3.0-or-later + license_family: LGPL + purls: + - pkg:pypi/openmm?source=hash-mapping + run_exports: {} + size: 14172533 + timestamp: 1787175070120 +- conda: https://conda.anaconda.org/conda-forge/linux-64/openmm-8.6.0-py314hda29caf_0.conda + sha256: 7b0cadf1d4a2a47108a109970727efccec4410cd7a0b3bfbc20db8cc6a292cfd + md5: b1ba8ea7f19db5cebeffeb8f46322747 + depends: + - __glibc >=2.28,<3.0.a0 + - cuda-nvrtc >=13.0.88,<14.0a0 + - cuda-version >=13.0,<14 + - libcufft >=12.0.0.61,<13.0a0 + - libgcc >=15 + - libstdcxx >=15 + - numpy >=1.25,<3 + - ocl-icd >=2.3.4,<3.0a0 + - ocl-icd-system + - python >=3.14,<3.15.0a0 + - python_abi 3.14.* *_cp314 + - rocm-core >=7.2.4,<7.3.0a0 + - scipy + license: LGPL-3.0-or-later + license_family: LGPL + purls: + - pkg:pypi/openmm?source=hash-mapping + run_exports: {} + size: 14192786 + timestamp: 1787174882777 +- conda: https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.4-h781a0a9_0.conda + sha256: 4747b2d6a8336f52343bceb8a1ebf41a9e6e665b9d2e3f989972de53a310599e + md5: 16e3034a330cc625f2c685edec60cf4e + depends: + - __glibc >=2.17,<3.0.a0 + - ca-certificates + - libgcc >=15 license: Apache-2.0 license_family: Apache purls: [] run_exports: weak: - - openssl >=3.6.3,<4.0a0 - size: 3182423 - timestamp: 1785913583650 + - openssl >=3.6.4,<4.0a0 + size: 3202955 + timestamp: 1787698780103 - conda: https://conda.anaconda.org/conda-forge/linux-64/optree-0.20.0-py312ha5105d2_0.conda sha256: a347721f200b28c0d57a4cd2fce11da7f83b349e04afbd0100ee901aeb8bfec9 md5: 53e34ca3dfb7dc8dd352b522726a00c9 @@ -13461,6 +19317,20 @@ packages: - orc >=2.3.1,<2.3.2.0a0 size: 1458252 timestamp: 1784301236872 +- conda: https://conda.anaconda.org/conda-forge/linux-64/packmol-21.2.1-h4537401_0.conda + sha256: 16d7d6a32d639ec9afc94bc7d5663be77c45f3ade7868069e96017df89fad062 + md5: e134185b57b881ad91461b26c6ab612e + depends: + - libgcc >=14 + - libgfortran5 >=14.3.0 + - libgfortran + - __glibc >=2.17,<3.0.a0 + license: MIT + license_family: MIT + purls: [] + run_exports: {} + size: 687416 + timestamp: 1770939051310 - conda: https://conda.anaconda.org/conda-forge/linux-64/pandas-3.0.5-py312h8ecdadd_1.conda sha256: 393e529c0574c020a9b790275af10ff35e21cbb4e12740888bd3f214f2f07034 md5: 85eb29ade84d1bd97be5ec55607efb00 @@ -13635,15 +19505,15 @@ packages: run_exports: {} size: 15360863 timestamp: 1785276230218 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.10.2-ha770c72_0.conda - sha256: 509d03571e126232f9eb38f1988ac9116f8c51df4a151071c4c6f3761d3fcb44 - md5: 80b992667dc547968afb633772891f71 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pandoc-3.11-ha770c72_0.conda + sha256: cb14839e33fbbb2163f259476091dd99f9e83fbb1690b789cd1e6e6a05d17db7 + md5: 2c71f77db75fa5e9dd64abb706c66788 license: GPL-2.0-or-later license_family: GPL purls: [] run_exports: {} - size: 22618408 - timestamp: 1786704311096 + size: 22669482 + timestamp: 1788174374409 - conda: https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py312he864675_1.conda sha256: 7667ae3680cc6cc3a8e25436a699602a2f82030987386d1bf2108195f4bc1c5c md5: a45798b8a58e1a8c776386fb98fcce90 @@ -13708,78 +19578,78 @@ packages: - perl >=5.32.1,<6.0a0 *_perl5 size: 13344463 timestamp: 1703310653947 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h50c33e8_0.conda - sha256: 76b2e56c7a903a06be1210d35f35c2a8dcdc57912fda5c96b2e68acfd2b281fe - md5: d749d04e1965315078f29320565c595a +- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py312h38079b3_1.conda + sha256: 759861dd3f02686c51a9d1a315effef0f43697adf008e69f3574dd05f6a5dda7 + md5: abe0e18aba5d053232155243914a168b depends: - python - - libgcc >=14 - __glibc >=2.17,<3.0.a0 - - libtiff >=4.7.1,<4.8.0a0 - - libxcb >=1.17.0,<2.0a0 + - libgcc >=15 + - lcms2 >=2.19.1,<3.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 - tk >=8.6.13,<8.7.0a0 - - openjpeg >=2.5.4,<3.0a0 - zlib-ng >=2.3.3,<2.4.0a0 - - python_abi 3.12.* *_cp312 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - lcms2 >=2.19.1,<3.0a0 + - libwebp-base >=1.6.0,<2.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - libwebp-base >=1.6.0,<2.0a0 + - python_abi 3.12.* *_cp312 + - libtiff >=4.7.2,<4.8.0a0 + - openjpeg >=2.5.4,<3.0a0 + - libxcb >=1.17.0,<2.0a0 license: HPND purls: - - pkg:pypi/pillow?source=hash-mapping + - pkg:pypi/pillow?source=compressed-mapping run_exports: {} - size: 1064129 - timestamp: 1782912080163 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h80991f8_0.conda - sha256: cb3e51a639d19e04d0ea197ff6f6805a40eeef92d762642f28fa1cd1d25f672a - md5: 730e462e7e141813192b606cf07ebdd0 + size: 1059991 + timestamp: 1788263909512 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py313h3b26573_1.conda + sha256: 772d99020ac7e4c8815afceed81fbd9628938c223727827e1f59eed68c76112d + md5: ae7b99b3a8d14d12d9df0a733ddc2419 depends: - python - - libgcc >=14 - __glibc >=2.17,<3.0.a0 + - libgcc >=15 + - openjpeg >=2.5.4,<3.0a0 + - tk >=8.6.13,<8.7.0a0 + - libxcb >=1.17.0,<2.0a0 - libwebp-base >=1.6.0,<2.0a0 + - libtiff >=4.7.2,<4.8.0a0 + - zlib-ng >=2.3.3,<2.4.0a0 - lcms2 >=2.19.1,<3.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - tk >=8.6.13,<8.7.0a0 - - libxcb >=1.17.0,<2.0a0 - - zlib-ng >=2.3.3,<2.4.0a0 - python_abi 3.13.* *_cp313 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - libtiff >=4.7.1,<4.8.0a0 - - openjpeg >=2.5.4,<3.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 license: HPND purls: - pkg:pypi/pillow?source=hash-mapping run_exports: {} - size: 1077037 - timestamp: 1782912080163 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h8ec4b1a_0.conda - sha256: bcab128df8980514061a78b9c67f5004954048f584da20df8c5a78de9e3f5abb - md5: 233e62a8eb894b79b5c93f4f8dec4dcd + size: 1072805 + timestamp: 1788263909512 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pillow-12.3.0-py314h50bfbbb_1.conda + sha256: cb99613d94013adf2978e81f1593d35de4af789275ec98c33647ec43189430fa + md5: 219cddd08875eb48c26d1868c3832520 depends: - python - __glibc >=2.17,<3.0.a0 - - libgcc >=14 - - libfreetype >=2.14.3 - - libfreetype6 >=2.14.3 - - libtiff >=4.7.1,<4.8.0a0 + - libgcc >=15 + - lcms2 >=2.19.1,<3.0a0 - openjpeg >=2.5.4,<3.0a0 - - libxcb >=1.17.0,<2.0a0 - zlib-ng >=2.3.3,<2.4.0a0 - - libwebp-base >=1.6.0,<2.0a0 - - python_abi 3.14.* *_cp314 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - lcms2 >=2.19.1,<3.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 + - libxcb >=1.17.0,<2.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 - tk >=8.6.13,<8.7.0a0 + - python_abi 3.14.* *_cp314 + - libwebp-base >=1.6.0,<2.0a0 + - libtiff >=4.7.2,<4.8.0a0 license: HPND purls: - - pkg:pypi/pillow?source=hash-mapping + - pkg:pypi/pillow?source=compressed-mapping run_exports: {} - size: 1108174 - timestamp: 1782912080163 + size: 1104102 + timestamp: 1788263909512 - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_3.conda sha256: 829d8288764282de5a9f7b9169acb75cc7dc0b6c3fe2535cfe87dea3436bbc5d md5: 0ee5bb30034b081a1386c1e2c98ab0a7 @@ -13906,60 +19776,63 @@ packages: run_exports: {} size: 494062 timestamp: 1781356376725 -- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_1.conda - sha256: 2c6e88ac7aa5384fb843cb96023deb4382d6d5afbc81f5db1c7a1ef09c9e3090 - md5: 1653ce584b7859810f116e592eba9c0c +- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py312h1b36aeb_2.conda + sha256: 74522f28cf6b905f89771b5b3367966280285dca5b5b8cd09f69c3bfe95c637c + md5: e59300b9232e82a351a9390bfdfe72f9 depends: - python - - libgcc >=15 - __glibc >=2.17,<3.0.a0 + - libgcc >=15 - python_abi 3.12.* *_cp312 license: BSD-3-Clause + license_family: BSD purls: - - pkg:pypi/psutil?source=compressed-mapping + - pkg:pypi/psutil?source=hash-mapping run_exports: {} - size: 225418 - timestamp: 1787417371835 -- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_1.conda - sha256: 23a4931a85e82bd1cfd96267e68a663ee366ed61f5447829616cec38268c2146 - md5: 04b0a2e271f49b0463be6d57ae4c2b56 + size: 225441 + timestamp: 1788189998857 +- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py313hd42f317_2.conda + sha256: 80035cd519badecc81b132ea15bdc1e4ee7380c0396b42d8d4daf1281c1d1ee1 + md5: 47dbb9ab8b049d1466806bdf987d0530 depends: - python - - __glibc >=2.17,<3.0.a0 - libgcc >=15 + - __glibc >=2.17,<3.0.a0 - python_abi 3.13.* *_cp313 license: BSD-3-Clause + license_family: BSD purls: - - pkg:pypi/psutil?source=hash-mapping + - pkg:pypi/psutil?source=compressed-mapping run_exports: {} - size: 228654 - timestamp: 1787417371911 -- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_1.conda - sha256: d4c4c9e1bcaeb38e4c4b6a17e8e0b25f8083e03d11813b872427bd47c9bfe1ca - md5: 1dadeb3cb86afd90e106395730cd87aa + size: 228664 + timestamp: 1788189989243 +- conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py314hfe1a184_2.conda + sha256: 0ee8d587391ee0c010cdd9071554ed319fed88dff624d900af59e5d360ea4e6d + md5: 5cc16f58b51ad07ea206e5a838645824 depends: - python - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.14.* *_cp314 license: BSD-3-Clause + license_family: BSD purls: - - pkg:pypi/psutil?source=hash-mapping + - pkg:pypi/psutil?source=compressed-mapping run_exports: {} - size: 231304 - timestamp: 1787417370367 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb03c661_1003.conda - sha256: afc3b27b2cbb0487c1d0e963f96e71181ecfb623a24fb393bb19ff974a6382a1 - md5: df2c27f36bdb0dde779f55b5df76a352 + size: 231457 + timestamp: 1788190001815 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-h7cc23a3_1004.conda + sha256: 4a44fd00ea73b79ca2c89b0727b9ccf61c506ead71e67a9abfa4c590042b5a4a + md5: bb66b610707b811e3c65181a6431e7a8 depends: - __glibc >=2.17,<3.0.a0 - - libgcc >=14 + - libgcc >=15 license: MIT license_family: MIT purls: [] run_exports: {} - size: 9115 - timestamp: 1786067714761 + size: 9630 + timestamp: 1788381877753 - conda: https://conda.anaconda.org/conda-forge/linux-64/pyarrow-25.0.0-py312h7900ff3_0.conda sha256: 9b6c4aed5da2a3b8f649e1b73596e0867a5506bed9c3aa45dbaedfb674822191 md5: 6f1918b7565c3cc5ed047a97ea510e55 @@ -14077,16 +19950,16 @@ packages: run_exports: {} size: 5466581 timestamp: 1784258329989 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312hace4431_0.conda - sha256: 6e09bc20d521ea59b9a353dab53132a2b96ca4f3d0743f77220bdfc1f46c39d1 - md5: bcf58e9a681527335c6d12a9a30ef12e +- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py312h33cdcd1_1.conda + sha256: 3d11582db579e866840c4100f0773b5c5523ecb6a3336d53e3d65ead76db8863 + md5: f9a813fd77a30d2a4219404ab7bc7dbe depends: - __glibc >=2.17,<3.0.a0 - cairo >=1.18.4,<2.0a0 - libexpat >=2.8.1,<3.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - libgcc >=14 + - libgcc >=15 - libzlib >=1.3.2,<2.0a0 - python >=3.12,<3.13.0a0 - python_abi 3.12.* *_cp312 @@ -14094,37 +19967,37 @@ packages: purls: - pkg:pypi/pycairo?source=compressed-mapping run_exports: {} - size: 121051 - timestamp: 1786388618767 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h69cd997_0.conda - sha256: 99a042f1838e91bef584080b43bd2c08fd007a11c0a45250b9f8d8d2432fa1ba - md5: eb70ba544e1cf024a1e9e1ade3747a6e + size: 121832 + timestamp: 1788362011791 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py313h0e1c009_1.conda + sha256: c0cd2a9fcf5d5615fcb17a0dd5570126fc091bcb261c8d77ac87d0dfad62a1f7 + md5: 1cc080e8ea6c00225e6cb3e22fb27d8d depends: - __glibc >=2.17,<3.0.a0 - cairo >=1.18.4,<2.0a0 - libexpat >=2.8.1,<3.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - libgcc >=14 + - libgcc >=15 - libzlib >=1.3.2,<2.0a0 - python >=3.13,<3.14.0a0 - python_abi 3.13.* *_cp313 license: LGPL-2.1-only OR MPL-1.1 purls: - - pkg:pypi/pycairo?source=compressed-mapping + - pkg:pypi/pycairo?source=hash-mapping run_exports: {} - size: 119719 - timestamp: 1786388619691 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hadff8b6_0.conda - sha256: d1c77d6d3f50403f39903c28e39784a9f8c5e8ec644ef1517dac1161be51e649 - md5: 610f38cc96ed9b139b53f60d44c8cd8e + size: 120584 + timestamp: 1788361996914 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.1-py314hb1bbd57_1.conda + sha256: 4db56a554c9913ebf3024f9e3ce5e5024bbd53942361af5d03b7edb129bdd103 + md5: ae434aecefddd3ff6c219c83a55a68ef depends: - __glibc >=2.17,<3.0.a0 - cairo >=1.18.4,<2.0a0 - libexpat >=2.8.1,<3.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - libgcc >=14 + - libgcc >=15 - libzlib >=1.3.2,<2.0a0 - python >=3.14,<3.15.0a0 - python_abi 3.14.* *_cp314 @@ -14132,15 +20005,15 @@ packages: purls: - pkg:pypi/pycairo?source=compressed-mapping run_exports: {} - size: 119626 - timestamp: 1786388618150 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py312h868fb18_0.conda - sha256: b8260660d064fb947f4b573ec4a782696bc8b19042452eaa4e9bb1152b540555 - md5: dfb9a57535eb8c35c6744da7043063f0 + size: 120395 + timestamp: 1788362017191 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py312hc767a74_1.conda + sha256: a805a64e0e7e5ed22e8f49f0038a5d8cab4b96cf094c8822da75d6823f2377e8 + md5: 2854d36e093d53d0cf81ec433ffd9c4c depends: - python - typing-extensions >=4.6.0,!=4.7.0 - - libgcc >=14 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.12.* *_cp312 constrains: @@ -14150,16 +20023,16 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1895409 - timestamp: 1778084226169 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py313h843e2db_0.conda - sha256: d6705962afa2655cc22edcd075ce1f7e67c4407c005137d6d63c0dc5eaa76f47 - md5: ef0f9efec6ec28b17e22f787c7672c67 + size: 1877711 + timestamp: 1787928982283 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py313ha296275_1.conda + sha256: ba744cf30856ccda82fa4dca2058294fd3574c0f36e737b16411b49eaa5f24cd + md5: 41286094042803a6cd590db9d13f5aa1 depends: - python - typing-extensions >=4.6.0,!=4.7.0 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - - libgcc >=14 - python_abi 3.13.* *_cp313 constrains: - __glibc >=2.17 @@ -14168,15 +20041,15 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1893749 - timestamp: 1778084222642 -- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.4-py314h2e6c369_0.conda - sha256: 802e216c39f1359aed60823b6e11d8ccd812b0ae1c81ae5ac1c81f99446409ab - md5: 0c96993dbeadf3a277cf757b9f1c9412 + size: 1877111 + timestamp: 1787928978287 +- conda: https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.46.5-py314h7e8cd81_1.conda + sha256: 85154e3129bb93421f9307d45bc37f775a492978dfec5a260623b52cb5ed983c + md5: 2b163c163407eaaa862002a9ceb8ff11 depends: - python - typing-extensions >=4.6.0,!=4.7.0 - - libgcc >=14 + - libgcc >=15 - __glibc >=2.17,<3.0.a0 - python_abi 3.14.* *_cp314 constrains: @@ -14186,26 +20059,28 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1895020 - timestamp: 1778084229247 -- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h8ab3286_0_cpython.conda - sha256: ceb9c724de53ee3560f121dbfcb00fe8acb22c08691158fce7b6c32425855626 - md5: e9dcdd23a1c68738eb3257d23d5f7285 + size: 1876160 + timestamp: 1787928980353 +- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.12.14-h5f976f7_3_cpython.conda + build_number: 3 + sha256: 14c579b1016da04e4c9f1c5c857272d83ec447317d8c4074a07d59de3cef70ef + md5: 98be3cf76eca2e8871f907a03aed3b84 depends: - __glibc >=2.17,<3.0.a0 - bzip2 >=1.0.8,<2.0a0 - ld_impl_linux-64 >=2.36.1 - libexpat >=2.8.1,<3.0a0 - libffi >=3.7.0,<3.8.0a0 - - libgcc >=14 + - libgcc >=15 - liblzma >=5.8.3,<6.0a0 - libnsl >=2.0.1,<2.1.0a0 + - libpython 3.12.14 h0c77377_3_cpython - libsqlite >=3.53.4,<4.0a0 - - libuuid >=2.42.2,<3.0a0 + - libuuid >=2.42.3,<3.0a0 - libxcrypt >=4.4.38 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 - tzdata @@ -14218,26 +20093,27 @@ packages: - python_abi 3.12.* *_cp312 noarch: - python - size: 31590137 - timestamp: 1787353586056 -- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hb101c97_101_cp313.conda - build_number: 101 - sha256: b7c23d7446502a267f341b27e6820d5e2d53e78c61e721f4af713168ee544cb2 - md5: ad58731521aa42f9e70f3fc6c898e134 + size: 23044161 + timestamp: 1788392496306 +- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.13.15-hf47f18c_103_cp313.conda + build_number: 103 + sha256: cc18ba39af0d591ac012c1334ac98aa59ec7be389719b4cd80cc0a58a53019de + md5: 641613f2d89da811bc29fa4cde88ef20 depends: - __glibc >=2.17,<3.0.a0 - bzip2 >=1.0.8,<2.0a0 - ld_impl_linux-64 >=2.36.1 - libexpat >=2.8.1,<3.0a0 - libffi >=3.7.0,<3.8.0a0 - - libgcc >=14 + - libgcc >=15 - liblzma >=5.8.3,<6.0a0 - libmpdec >=4.0.0,<5.0a0 + - libpython 3.13.15 hdc7f604_103_cp313 - libsqlite >=3.53.4,<4.0a0 - - libuuid >=2.42.2,<3.0a0 + - libuuid >=2.42.3,<3.0a0 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - python_abi 3.13.* *_cp313 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 @@ -14249,13 +20125,13 @@ packages: - python_abi 3.13.* *_cp313 noarch: - python - size: 37485991 - timestamp: 1786368232136 + size: 24369771 + timestamp: 1788387840141 python_site_packages_path: lib/python3.13/site-packages -- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-h399a421_100_cp314.conda - build_number: 100 - sha256: ee59fa05898243b9a068476f4bed9461abef4487ebcdc094f569c4c47dc4a732 - md5: a9d6f626c591a56d7b7b36d2465f646d +- conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.14.7-hcd007b5_106_cp314.conda + build_number: 106 + sha256: 4cd05407d6b07d00fd5b6cc78bd2f60ae5e21f777eb26ead82be2e3751c610a1 + md5: 56ee91e118243e46bfc0c41e4030d354 depends: - __glibc >=2.17,<3.0.a0 - bzip2 >=1.0.8,<2.0a0 @@ -14265,11 +20141,12 @@ packages: - libgcc >=15 - liblzma >=5.8.3,<6.0a0 - libmpdec >=4.0.0,<5.0a0 + - libpython 3.14.7 hdc7f604_106_cp314 - libsqlite >=3.53.4,<4.0a0 - - libuuid >=2.42.2,<3.0a0 + - libuuid >=2.42.3,<3.0a0 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - python_abi 3.14.* *_cp314 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 @@ -14282,8 +20159,8 @@ packages: - python_abi 3.14.* *_cp314 noarch: - python - size: 37028007 - timestamp: 1787154417160 + size: 26484459 + timestamp: 1788383955577 python_site_packages_path: lib/python3.14/site-packages - conda: https://conda.anaconda.org/conda-forge/linux-64/python-symengine-0.14.1-py312he4d27ad_2.conda sha256: ac65bc367b502092d82e42d252a361f18727c78e51ae191839c32554a2ef00c9 @@ -15133,6 +21010,37 @@ packages: run_exports: {} size: 20471220 timestamp: 1785666976210 +- conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py313h5636b41_0.conda + sha256: 8ed5424a1365e05b3807dd507eba5780cdbbb970884cd860ab0577092352d52e + md5: 5db38016081f15d07fa9717f2552bc81 + depends: + - __glibc >=2.17,<3.0.a0 + - cairo >=1.18.4,<2.0a0 + - libboost >=1.90.0,<1.91.0a0 + - libboost-python >=1.90.0,<1.91.0a0 + - libexpat >=2.8.1,<3.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 + - libgcc >=14 + - libpq >=18.4,<19.0a0 + - librdkit 2026.03.5 hb828d84_0 + - libstdcxx >=14 + - matplotlib-base + - numpy >=1.25,<3 + - pandas + - pillow + - pycairo + - python >=3.13,<3.14.0a0 + - python_abi 3.13.* *_cp313 + - reportlab + - sqlalchemy + license: BSD-3-Clause + license_family: BSD + purls: + - pkg:pypi/rdkit?source=hash-mapping + run_exports: {} + size: 20431119 + timestamp: 1785666833856 - conda: https://conda.anaconda.org/conda-forge/linux-64/rdkit-2026.03.5-py314h853e55f_0.conda sha256: b316eb4f0a5d1e54ec8cee902cce14e27b7c564775455163230de572b2467417 md5: 5017d1f0b047b978a5fd7ccde1cbbad2 @@ -15164,9 +21072,9 @@ packages: run_exports: {} size: 20499834 timestamp: 1785666859956 -- conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-63.1-h192683f_0.conda - sha256: 93e53eeaf6e7b8d2c349cd52005720aaceb47e7ead0a741290567b2907e3a42d - md5: 0aefd461ece5a4a2043ca5aae5da6c22 +- conda: https://conda.anaconda.org/conda-forge/linux-64/rdma-core-64.0-h192683f_0.conda + sha256: 045de351e6f816f774cc6d04f935a527ffe7e0a46d71b9c058f147a2b70b740e + md5: 6868d036199abfb9969fe738ae59e1b0 depends: - __glibc >=2.17,<3.0.a0 - libgcc >=14 @@ -15179,9 +21087,9 @@ packages: purls: [] run_exports: weak: - - rdma-core >=63.1 - size: 1282047 - timestamp: 1787577665305 + - rdma-core >=64.0 + size: 1298868 + timestamp: 1788352255868 - conda: https://conda.anaconda.org/conda-forge/linux-64/re2-2025.11.05-h94463f1_2.conda sha256: 7279908454f0c87b84ebc4aec6924f02f41a105d88420fb35dfaf5ecd976e0f5 md5: d83f2ee212d217a6d745a00e5be84671 @@ -15211,24 +21119,24 @@ packages: - readline >=8.3,<9.0a0 size: 348899 timestamp: 1787033801506 -- conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda - sha256: ef73dc8726d927cd2a514bc257506a25a1002145b7ddd4bb839ef0adcb8e06bf - md5: 98a5e06e20cae0512d2106419fc93aea +- conda: https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_1.conda + sha256: 18a0c2866a4566e5033ecb264815c502c8f223b9199bbfdbf6e4f47ca05a9590 + md5: a1dae6207392cb65fed00ed12d319b0f depends: + - __glibc >=2.17,<3.0.a0 - libstdcxx >=14 - libgcc >=14 - - __glibc >=2.17,<3.0.a0 license: MIT license_family: MIT purls: [] run_exports: weak: - rocm-core >=7.2.4,<7.3.0a0 - size: 37231 - timestamp: 1782300448524 -- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_0.conda - sha256: b189c45a480760097c0e8ad376be0c2467f436539097f7a12f8bb132930ad4ed - md5: 4c5bc78879aabba9ec582ef330109996 + size: 37386 + timestamp: 1788170492726 +- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py312hc767a74_1.conda + sha256: a47c5947ed7168ff6e9aa8fc09aad93aa74ca42fe04695cd755d9468c433e73e + md5: 590f306bbc6d9fde9353bcd9a19b70dc depends: - python - __glibc >=2.17,<3.0.a0 @@ -15241,11 +21149,11 @@ packages: purls: - pkg:pypi/rpds-py?source=compressed-mapping run_exports: {} - size: 300808 - timestamp: 1787344306791 -- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_0.conda - sha256: 44fffe871fe2df29fabd98c5fa39c467cfd1f514aca3288cff84b6a8186763a9 - md5: 4f02ada1a38d9b96e0e1c2724a489c12 + size: 300752 + timestamp: 1788228344574 +- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py313ha296275_1.conda + sha256: 80064c7e592144474b9301c36cd7385289aad638360d81ebae21ae659f33ef0d + md5: 22aa6a8dcdb06b9ade7ad9d7e0d276ea depends: - python - __glibc >=2.17,<3.0.a0 @@ -15256,13 +21164,13 @@ packages: license: MIT license_family: MIT purls: - - pkg:pypi/rpds-py?source=compressed-mapping + - pkg:pypi/rpds-py?source=hash-mapping run_exports: {} - size: 300001 - timestamp: 1787344291397 -- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_0.conda - sha256: 3425007379dc5b709b02699fa4329f1b82880a42f8dec40003cad7e7b6e2adac - md5: aefc39100f5d6c043d02a38c3b90ff47 + size: 300007 + timestamp: 1788228320942 +- conda: https://conda.anaconda.org/conda-forge/linux-64/rpds-py-2026.6.3-py314h7e8cd81_1.conda + sha256: 38e5f70ee1bdbd860cefd91ccd1ad1beaafb530be024c357ec2cd1e09e56de67 + md5: 2034f975a9a951a9599aa69b2fb381c9 depends: - python - __glibc >=2.17,<3.0.a0 @@ -15275,12 +21183,12 @@ packages: purls: - pkg:pypi/rpds-py?source=compressed-mapping run_exports: {} - size: 300155 - timestamp: 1787344359780 -- conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.4-hc991c3d_0.conda + size: 300254 + timestamp: 1788228383131 +- conda: https://conda.anaconda.org/conda-forge/linux-64/ruff-0.16.5-hdfdb5ae_0.conda noarch: python - sha256: f734f6f3f48c2bd044fd9cac20cba8598cb1874822ee31bf23db4f1f8dc6c7fd - md5: d3788f0b510e5357be1a2b7afac862e3 + sha256: 6e056514a68826e940616a26fb0351d3d15d89ba47f6c2cbeb1cadd0fe60277a + md5: 7ddc6f2699c79c53286b478a6b4c9e92 depends: - python - __glibc >=2.17,<3.0.a0 @@ -15292,8 +21200,8 @@ packages: purls: - pkg:pypi/ruff?source=compressed-mapping run_exports: {} - size: 8941917 - timestamp: 1787257899438 + size: 8955205 + timestamp: 1787865273472 - conda: https://conda.anaconda.org/conda-forge/linux-64/s2n-1.7.5-h7e3ee7f_1.conda sha256: 7369ac21f3561e2203f5b1600ef0671270057380783ca4b9e15f679ba25db575 md5: fa1c00d999e83ec20173c9775f71a1f1 @@ -16139,13 +22047,13 @@ packages: run_exports: {} size: 19461 timestamp: 1784935220549 -- conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.2-pyhcf101f3_0.conda - sha256: e36998c5e860e26b22e5dbcd5726dd0c4eabad949c84d383cad8512757bbf6a1 - md5: fb568fbae6908ba86a090a85a089d11f +- conda: https://conda.anaconda.org/conda-forge/noarch/anyio-4.15.0-pyh5ded981_0.conda + sha256: 35fefb7c4bc39bca28d8764b4f59bd7b739c47e3af8e5e20ee22621db0c594b3 + md5: 28190db0e223089024a41b06c11af36e depends: - exceptiongroup >=1.0.2 - idna >=2.8 - - python >=3.10 + - python >=3.11 - typing_extensions >=4.5 - python constrains: @@ -16153,12 +22061,11 @@ packages: - uvloop >=0.22.1 - winloop >=0.2.3 license: MIT - license_family: MIT purls: - - pkg:pypi/anyio?source=hash-mapping + - pkg:pypi/anyio?source=compressed-mapping run_exports: {} - size: 164465 - timestamp: 1783889660383 + size: 175295 + timestamp: 1788442098937 - conda: https://conda.anaconda.org/conda-forge/noarch/appnope-1.0.0-pyhcf101f3_0.conda sha256: 52bc705ba773214cb2f8f884ee0128d007fa7dfdcf19218c910465381b91cd6e md5: 56d53a5e9740367f5f8cf83f995263c2 @@ -16385,42 +22292,43 @@ packages: run_exports: {} size: 131780 timestamp: 1784754889428 -- conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda - noarch: python - sha256: 0d00dd61cb91b1bd1536600c64c9db4f94f3c699fec42864d0a2f4bc2ad8c3e8 - md5: 1990eb3f49022846fbc7fc9624a0ee43 +- conda: https://conda.anaconda.org/conda-forge/noarch/cached-property-2.0.1-pyhcf101f3_0.conda + sha256: 39358005c3cc44d8315ed79789b18a960d69365be979970cc6bae8f7a6177703 + md5: 70e764e549c6c25de5e429d6e4a28b39 depends: - - cached_property >=1.5.2,<1.5.3.0a0 + - cached_property >=2.0.1,<2.0.2.0a0 license: BSD-3-Clause license_family: BSD - purls: [] + purls: + - pkg:pypi/cached-property?source=compressed-mapping run_exports: {} - size: 6836 - timestamp: 1783242914545 -- conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda - sha256: b1808a7811b5688d045b204425bb7ee824b340b40025b4ad0a39b4db1f4f1c98 - md5: f71e6840332854fd2eac6c3229768a9c + size: 3720 + timestamp: 1787678456483 +- conda: https://conda.anaconda.org/conda-forge/noarch/cached_property-2.0.1-pyhcf101f3_0.conda + sha256: 4bd96dab5a434e4ee59fb6910cae704d4c5b453907d4886272a9943d37e42b6f + md5: 256d863ded0f79464391a075944d24a6 depends: - - python >=3.9 + - python >=3.10 + - python license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/cached-property?source=hash-mapping + - pkg:pypi/cached-property?source=compressed-mapping run_exports: {} - size: 14752 - timestamp: 1783242913845 -- conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.7-pyhd8ed1ab_0.conda - sha256: 7beb7215ebbea0a6ad16643a32844733301d1d86546d417ba45220768c1ce561 - md5: 2989a79976be82aca908b23523bef9bb + size: 16597 + timestamp: 1787678456483 +- conda: https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.8-pyhd8ed1ab_0.conda + sha256: 5287481ba685f37fb1ff514dfb27e599cb89d665569007651620642f9505650e + md5: 14a1c0682312ba585d88dacdd21f3358 depends: - python >=3.10 license: MIT license_family: MIT purls: - - pkg:pypi/cachetools?source=hash-mapping + - pkg:pypi/cachetools?source=compressed-mapping run_exports: {} - size: 21764 - timestamp: 1785640081942 + size: 21776 + timestamp: 1788215593744 - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.7.22-pyhd8ed1ab_0.conda sha256: fb167de4388e64e52aa3907ed099afab944c1fa6e5f74b281a312dae1bcf7f3b md5: 37e13edbe3b48f1095a9d085ef9cd83b @@ -16470,6 +22378,33 @@ packages: run_exports: {} size: 107155 timestamp: 1783085363526 +- conda: https://conda.anaconda.org/conda-forge/noarch/click-option-group-0.5.9-pyhcf101f3_0.conda + sha256: a7918b2c9086f859c5d6572b4c463ad3e39ce50f47dd6f40c6a718eb4bd472ea + md5: d64dbb12cae6d209b7bd0587eaae3541 + depends: + - python >=3.10 + - click >=7.0 + - python + license: BSD-3-Clause + license_family: BSD + purls: + - pkg:pypi/click-option-group?source=hash-mapping + run_exports: {} + size: 21417 + timestamp: 1786454456342 +- conda: https://conda.anaconda.org/conda-forge/noarch/cloudpickle-3.1.2-pyhcf101f3_1.conda + sha256: 4c287c2721d8a34c94928be8fe0e9a85754e90189dd4384a31b1806856b50a67 + md5: 61b8078a0905b12529abc622406cb62c + depends: + - python >=3.10 + - python + license: BSD-3-Clause + license_family: BSD + purls: + - pkg:pypi/cloudpickle?source=hash-mapping + run_exports: {} + size: 27353 + timestamp: 1765303462831 - conda: https://conda.anaconda.org/conda-forge/noarch/codecov-2.1.13-pyhd8ed1ab_1.conda sha256: 51ead85d30f4eeff41c558b24ab0992a6d9d08af3e887d3ac7d2c169670b807f md5: d924fe46139596ebc3d4d424ec39ed51 @@ -16509,42 +22444,42 @@ packages: run_exports: {} size: 14690 timestamp: 1753453984907 -- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_0.conda +- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.12.14-py312hd8ed1ab_3.conda noarch: generic - sha256: 2311eaabe48d48d03c9c4569ba6c789cb190a005805983fae7d16eb0c0c0c60c - md5: c602a908e40a3ae4431b162695a8ba8b + sha256: 1052869d599008850098c033f9568a2e28bb31238705969719be69a87474cc93 + md5: adee9213d9a98d7f8b5627209c8b4ae0 depends: - python >=3.12,<3.13.0a0 - python_abi * *_cp312 license: Python-2.0 purls: [] run_exports: {} - size: 45988 - timestamp: 1787351886793 -- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_101.conda + size: 47172 + timestamp: 1788391292962 +- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.15-py313hd8ed1ab_103.conda noarch: generic - sha256: 1015448e0fb319fa8bb23148dd6ea34181cbcdc8f1880df61626db1999533a99 - md5: 128ab71e26d605b5d93e058dc7d563cc + sha256: c46fe2993a44cfa59e2d7673d77ce29c5bbc72b73e2597d58536eff7c196e57c + md5: 23f5019df9a1d2287cb99af4c81ca8d2 depends: - python >=3.13,<3.14.0a0 - python_abi * *_cp313 license: Python-2.0 purls: [] run_exports: {} - size: 48329 - timestamp: 1786366745175 -- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_100.conda + size: 49553 + timestamp: 1788386188585 +- conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.14.7-py314hd8ed1ab_106.conda noarch: generic - sha256: 2a58aa937a36623e97d23fe595f26f56e0bfe9ecbac7418699f8b5744de15de1 - md5: 43ee8b10fa6955115c1969d04caa49a3 + sha256: fd701880cf6f696420aa5b4b530dbdf0c83a16bdb50aeb760b3159eec5c416bf + md5: 3b52b830ac00367685c08f98f50963bf depends: - python >=3.14,<3.15.0a0 - python_abi * *_cp314 license: Python-2.0 purls: [] run_exports: {} - size: 50365 - timestamp: 1787153603657 + size: 51289 + timestamp: 1788383537525 - conda: https://conda.anaconda.org/conda-forge/noarch/cuda-cudart_linux-64-12.9.79-h3f2d84a_0.conda sha256: 6cde0ace2b995b49d0db2eefb7bc30bf00ffc06bb98ef7113632dec8f8907475 md5: 64508631775fbbf9eca83c84b1df0cae @@ -16716,17 +22651,17 @@ packages: run_exports: {} size: 30753 timestamp: 1756729456476 -- conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.4-pyhd8ed1ab_0.conda - sha256: c2c2527101fea8d2fbae3883d3328a4cd225e8fc3f133b49504acb7a8cecf6fe - md5: 0171dc5d54fdbb3f6e55f285f805e0fe +- conda: https://conda.anaconda.org/conda-forge/noarch/filelock-3.32.5-pyhd8ed1ab_0.conda + sha256: a52faa011a8176bbbf30c77f76707788be9a9e1a7e30c3753083719c093a15dc + md5: 9b091d04be6b722d4ed7dfee34295dea depends: - python >=3.10 license: Unlicense purls: - pkg:pypi/filelock?source=compressed-mapping run_exports: {} - size: 78622 - timestamp: 1787521663311 + size: 78858 + timestamp: 1788217445739 - conda: https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda sha256: acdb7b73d84268773fcc8192965994554411edc488ec3447925a62154e9d3baa md5: f1e618f2f783427019071b14a111b30d @@ -16982,11 +22917,11 @@ packages: run_exports: {} size: 63082 timestamp: 1733663449209 -- conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.28.0-pyhcf101f3_0.conda - sha256: 4472980f8afbfcdd2ac4b23c64992cf83addcc80923b9b1a3c79a75ae4bf4f78 - md5: c5a90c5c38ec7cb4fc010ae70c859c97 +- conda: https://conda.anaconda.org/conda-forge/noarch/huggingface_hub-1.30.0-pyh5ded981_0.conda + sha256: 37907d42b1d86dcac27be8f9190fe9ef6eed213660966c2f6e85534398a6d558 + md5: b9839627c53930410dc323acabddc275 depends: - - python >=3.10 + - python >=3.11 - click >=8.4.2,<9.0.0 - filelock >=3.10.0 - fsspec >=2023.5.0 @@ -16998,12 +22933,11 @@ packages: - typing_extensions >=4.1.0 - python license: Apache-2.0 - license_family: APACHE purls: - - pkg:pypi/huggingface-hub?source=hash-mapping + - pkg:pypi/huggingface-hub?source=compressed-mapping run_exports: {} - size: 541831 - timestamp: 1787059786165 + size: 544027 + timestamp: 1788442719873 - conda: https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda sha256: 77af6f5fe8b62ca07d09ac60127a30d9069fdc3c68d6b256754d0ffb1f7779f8 md5: 8e6923fc12f1fe8f8c4e5c9f343256ac @@ -17042,21 +22976,21 @@ packages: run_exports: {} size: 177433 timestamp: 1787059857580 -- conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.0-pyhd8ed1ab_0.conda - sha256: 5a047f9eac290e679b4e6f6f4cbfcc5acdfbf031a4f06824d4ddb590cdbb850b - md5: 92617c2ba2847cca7a6ed813b6f4ab79 +- conda: https://conda.anaconda.org/conda-forge/noarch/imagesize-2.0.1-pyhd8ed1ab_0.conda + sha256: 4e787f9ccc31053ccea56d98ecd284a4f788988a3f9c4627db72fdd0b127529b + md5: ebc56022e4ef7e74a829be94c53797ca depends: - python >=3.10 license: MIT license_family: MIT purls: - - pkg:pypi/imagesize?source=hash-mapping + - pkg:pypi/imagesize?source=compressed-mapping run_exports: {} - size: 15729 - timestamp: 1773752188889 -- conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda - sha256: 43e2a5497cad1598ff88a3e69f69bc88b7b8f141fa63c60eab5db296317318b8 - md5: ffc17e785d64e12fc311af9184221839 + size: 21467 + timestamp: 1787649248672 +- conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.1-pyhcf101f3_0.conda + sha256: 95a074a7d3f58b3494c068d4789c364dcb591c56b70ca6b12f149a540f9aeea4 + md5: 77ec68e0aa61c3fff9ecbf840f93d64e depends: - python >=3.10 - zipp >=3.20 @@ -17064,21 +22998,37 @@ packages: license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/importlib-metadata?source=hash-mapping + - pkg:pypi/importlib-metadata?source=compressed-mapping run_exports: {} - size: 34766 - timestamp: 1779714582554 -- conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.0-h71f4f89_0.conda - sha256: d0df65ba03cde5965a3c333647033a9aba27fcfccd4cdcf57fa7032ae3cf76f4 - md5: 9951d62277b9c8a33afd7a23216ad728 + size: 34920 + timestamp: 1787943971257 +- conda: https://conda.anaconda.org/conda-forge/noarch/importlib_metadata-9.0.1-ha21a7b4_0.conda + sha256: 1e9980045a8522be4e670fd3c5a2b050c87a43257c7df3318ab2003c61440221 + md5: a1c5bfbbb0a74486b86e70993186f235 depends: - - importlib-metadata ==9.0.0 pyhcf101f3_0 + - importlib-metadata ==9.0.1 pyhcf101f3_0 license: Apache-2.0 license_family: APACHE - purls: [] + purls: + - pkg:pypi/importlib-metadata?source=compressed-mapping + run_exports: {} + size: 22560 + timestamp: 1787943971257 +- conda: https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda + sha256: a563a51aa522998172838e867e6dedcf630bc45796e8612f5a1f6d73e9c8125a + md5: 0ba6225c279baf7ea9473a62ea0ec9ae + depends: + - python >=3.10 + - zipp >=3.1.0 + constrains: + - importlib-resources >=7.1.0,<7.1.1.0a0 + license: Apache-2.0 + license_family: APACHE + purls: + - pkg:pypi/importlib-resources?source=hash-mapping run_exports: {} - size: 21465 - timestamp: 1779714582554 + size: 34809 + timestamp: 1776068839274 - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.3.0-pyhd8ed1ab_0.conda sha256: e1a9e3b1c8fe62dc3932a616c284b5d8cbe3124bbfbedcf4ce5c828cb166ee19 md5: 9614359868482abba1bd15ce465e3c42 @@ -17163,9 +23113,9 @@ packages: run_exports: {} size: 138635 timestamp: 1781101665847 -- conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.16.1-pyh53cf698_0.conda - sha256: 8470648b5e790d1881c09c02068d53e1bf0126f020db02a6dc2e73400cf1eeeb - md5: 23564ed27c9c7714905be96ac5786500 +- conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.17.1-pyh53cf698_0.conda + sha256: 0fb38e0685e5065064ac007cf8317ee24b329373c9f80c31eb74c1bfcb0cfe24 + md5: 0e28933e51c1d05c179bfd595ead8aee depends: - __unix - ipython_pygments_lexers >=1.0.0 @@ -17183,10 +23133,10 @@ packages: license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/ipython?source=hash-mapping + - pkg:pypi/ipython?source=compressed-mapping run_exports: {} - size: 716078 - timestamp: 1785754203352 + size: 730678 + timestamp: 1788260388285 - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda sha256: 894682a42a7d659ae12878dbcb274516a7031bbea9104e92f8e88c1f2765a104 md5: bd80ba060603cc228d9d81c257093119 @@ -17257,19 +23207,20 @@ packages: run_exports: {} size: 120685 timestamp: 1764517220861 -- conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda - sha256: 301539229d7be6420c084490b8145583291123f0ce6b92f56be5948a2c83a379 - md5: 615de2a4d97af50c350e5cf160149e77 +- conda: https://conda.anaconda.org/conda-forge/noarch/joblib-1.6.0-pyhcf101f3_0.conda + sha256: 96b76ace583404ce4fbc234baa6cdb3de485887913104d4ac51994f9b6656696 + md5: 4ebc70ef1af2e21cdc8edb1bfa1ec28d depends: - python >=3.10 - - setuptools + - cloudpickle >=3.0 + - python license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/joblib?source=hash-mapping + - pkg:pypi/joblib?source=compressed-mapping run_exports: {} - size: 226448 - timestamp: 1765794135253 + size: 228858 + timestamp: 1788177170105 - conda: https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda sha256: 637400a4174880463985c7a5b6e3e0bea0aa9d0892a6c06a3a8aa2cf1208c35a md5: 761a4a6b9cba303c66a97ca642447171 @@ -17306,6 +23257,7 @@ packages: - rpds-py >=0.25.0 - python license: MIT + license_family: MIT purls: - pkg:pypi/jsonschema?source=compressed-mapping run_exports: {} @@ -17340,6 +23292,7 @@ packages: - uri-template - webcolors >=24.6.0 license: MIT + license_family: MIT purls: [] run_exports: {} size: 4809 @@ -17414,9 +23367,9 @@ packages: run_exports: {} size: 61633 timestamp: 1775136333147 -- conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda - sha256: 48b18974cc93b2c0d2681563237034e521f51d1878f0bbc6a5a67ca31b1608a6 - md5: 49440e66df843bee2273937e8032ec43 +- conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.10.0-pyhcf101f3_0.conda + sha256: 94f11bbdbac51a68415fb0a8bb441fb3475c0138e778664a3fb48f5698688ebf + md5: 85130259a26c023f53108dc9ab1cfb44 depends: - jupyter_core >=5.1 - python >=3.10 @@ -17429,10 +23382,10 @@ packages: license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/jupyter-client?source=hash-mapping + - pkg:pypi/jupyter-client?source=compressed-mapping run_exports: {} - size: 117954 - timestamp: 1781019994076 + size: 118962 + timestamp: 1787929615607 - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_console-6.6.3-pyhd8ed1ab_1.conda sha256: aee0cdd0cb2b9321d28450aec4e0fd43566efcd79e862d70ce49a68bf0539bcd md5: 801dbf535ec26508fac6d4b24adfb76e @@ -17493,9 +23446,9 @@ packages: run_exports: {} size: 24002 timestamp: 1776861872237 -- conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda - sha256: 3e8759fdc404f149e7e722e0af472044a0ef9e70d0a3a7690ddcfe1232a0e868 - md5: b2ddb0e13b5600070c4019c4db8a78e6 +- conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.21.0-pyhcf101f3_0.conda + sha256: fa26acd3777095662c34cbbcfacad163a3a17c90a935f9357fe511c975c8241f + md5: b6163da641d1f178977dd36aebced0d5 depends: - anyio >=3.1.0 - argon2-cffi >=21.1 @@ -17520,10 +23473,10 @@ packages: license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/jupyter-server?source=hash-mapping + - pkg:pypi/jupyter-server?source=compressed-mapping run_exports: {} - size: 363068 - timestamp: 1781713810089 + size: 365818 + timestamp: 1787864637286 - conda: https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda sha256: 5eda79ed9f53f590031d29346abd183051263227dd9ee667b5ca1133ce297654 md5: 7b8bace4943e0dc345fc45938826f2b8 @@ -17640,19 +23593,35 @@ packages: run_exports: {} size: 18212 timestamp: 1592937373647 -- conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.1.0-pyhcf101f3_0.conda - sha256: 991a82fbb64aba6d10719a017ce354e28df02ea5df1d9c7b0221da573c168d27 - md5: 1005e1f39083adad2384772e8e384e43 +- conda: https://conda.anaconda.org/conda-forge/noarch/lightning-utilities-0.15.3-pyhd8ed1ab_0.conda + sha256: 97dcff433510cfb92f775f6c5da4e18d19ff70d8921187dae0725158946fb3e5 + md5: 237d294ca3acd678f590f1754e090802 + depends: + - packaging >=17.1 + - python >=3.10 + - setuptools + - typing_extensions + license: Apache-2.0 + license_family: APACHE + purls: + - pkg:pypi/lightning-utilities?source=hash-mapping + run_exports: {} + size: 32379 + timestamp: 1772138325789 +- conda: https://conda.anaconda.org/conda-forge/noarch/linkify-it-py-2.2.0-pyhcf101f3_0.conda + sha256: ffbbb6eace53e7edee1e2e9948e4c8774eb4b382dea185d827865afb7b694c7f + md5: 786c0fa25c80049e9d4b5cd960a5a0b2 depends: - python >=3.10 - uc-micro-py + - python license: MIT license_family: MIT purls: - pkg:pypi/linkify-it-py?source=hash-mapping run_exports: {} - size: 26062 - timestamp: 1772476821244 + size: 27991 + timestamp: 1788173299262 - conda: https://conda.anaconda.org/conda-forge/noarch/markdown-3.10.3-pyhcf101f3_0.conda sha256: e7568d1a9c11460508a6403e96c116634c242703dcf1e689e6b00abe4014f035 md5: 398589c573fc7ee424314236965fd8e9 @@ -17706,6 +23675,18 @@ packages: run_exports: {} size: 15725 timestamp: 1778264403247 +- conda: https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda + sha256: d35c53a76385e92ca2534af47372dc4116ab7be7c4f769e00c0876561d951395 + md5: 1d086e68846dadf85ee208c9459bc8bc + depends: + - python >=3.9 + license: PSF-2.0 + license_family: PSF + purls: + - pkg:pypi/mda-xdrlib?source=hash-mapping + run_exports: {} + size: 16535 + timestamp: 1734100847370 - conda: https://conda.anaconda.org/conda-forge/noarch/mdit-py-plugins-0.6.1-pyhd8ed1ab_0.conda sha256: 49db23cbfb1c1d414a14d7540195208b994ebd747beba0f15c903f3a0a2dc446 md5: ad6821df7a98510117db06e9a833281f @@ -17838,22 +23819,23 @@ packages: run_exports: {} size: 293989 timestamp: 1787261063562 -- conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda - sha256: eceb424236fbbb9b337a857fe5448307b57a2a3fb2db389ae37e7a8b8cdca2ab - md5: cf01a81d7960ad9c829bf2e794fcee9a +- conda: https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhcf101f3_1.conda + sha256: e67b9cec57bbf729a13c158abc6f6f9483324a3b3d454198c4df647bf1484163 + md5: 078709c0ef924f3bc331d0a9b5eae3d7 depends: + - python >=3.10 - jupyter_client >=7.0.0 - jupyter_core >=5.4 - nbformat >=5.2.0 - - python >=3.10 - traitlets >=5.13 + - python license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/nbclient?source=hash-mapping + - pkg:pypi/nbclient?source=compressed-mapping run_exports: {} - size: 29138 - timestamp: 1780661039538 + size: 29971 + timestamp: 1788212974885 - conda: https://conda.anaconda.org/conda-forge/noarch/nbconvert-7.17.1-hb502eef_0.conda sha256: 6b6d96cca8e9dd34e0735b59534831e1f8206b7366c79c71e08da6ee55c50683 md5: 02669c36935d23e5258c5dd1a5e601ab @@ -17974,6 +23956,22 @@ packages: run_exports: {} size: 1587439 timestamp: 1765215107045 +- conda: https://conda.anaconda.org/conda-forge/noarch/nglview-4.0.1-pyh460f6b1_0.conda + sha256: af9161e2667741b13477110111cc280689e7ad53a58e0b8cea7c33d91efaef0e + md5: 0680a0783467fb3049370f5ad9e3a3c9 + depends: + - ipywidgets >=8 + - jupyterlab_widgets + - notebook >=7 + - numpy + - python >=3.11 + license: MIT + license_family: MIT + purls: + - pkg:pypi/nglview?source=hash-mapping + run_exports: {} + size: 8787881 + timestamp: 1770336503219 - conda: https://conda.anaconda.org/conda-forge/noarch/nodeenv-1.10.0-pyhd8ed1ab_0.conda sha256: 4fa40e3e13fc6ea0a93f67dfc76c96190afd7ea4ffc1bac2612d954b42cdc3ee md5: eb52d14a901e23c39e9e7b4a1a5c015f @@ -18058,6 +24056,24 @@ packages: run_exports: {} size: 118532 timestamp: 1768284405101 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.5.4-pyh58355a9_3.conda + sha256: aea8e1b952f4c101d695a745ca006e0387d9cd8ba71672f4bc5c5aa4b08cfd0f + md5: 79fe87083a19a1d0a27a46c68b69e380 + depends: + - python >=3.12 + - openmm 8.* + - openff-interchange-base ==0.5.4 pyhac95a24_3 + - openff-toolkit >=0.18.0,<0.20 + - openff-packmol + - pyedr + - python + license: MIT + license_family: MIT + purls: + - pkg:pypi/openff-interchange?source=compressed-mapping + run_exports: {} + size: 11156 + timestamp: 1786638545421 - conda: https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.5.4-pyhac95a24_3.conda sha256: 70b56d3e3dc53134e85a406e7289e314200ef5de088fbf3ef953be2e5778f3f1 md5: 5ef1ab5570a8e28031e7a29b37c8128b @@ -18082,37 +24098,102 @@ packages: run_exports: {} size: 963493 timestamp: 1786638545421 -- conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_1.conda - sha256: 6f2c4e68227c0f03cecbe1d0c535b9343938f08c216a4ce5518ebfa86de49c96 - md5: 5627410aaceb7ac39d5bdbd97b43218f +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-0.5.5-pyh3fa9b46_2.conda + sha256: cadee650c8e37f677af3e4fb2da76ae64f12511f8b1b6952a90eeb6fd68d41b3 + md5: 74da5b356b36e416913a2df6ba24cabd depends: - - bson - - cachetools - - networkx >=2.5 + - python >=3.11 + - openff-nagl-models >=0.1.0 + - openff-nagl-base ==0.5.5 pyhc364b38_2 + - python + license: MIT + license_family: MIT + purls: [] + run_exports: {} + size: 8426 + timestamp: 1786507889048 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-base-0.5.5-pyhc364b38_2.conda + sha256: a0f3d4cd4fa07f1cf8da199836c55aad420fd391c428f491d1960257cbf9d350 + md5: ff685f6e4d7c5c97efa33c05bf51aa9a + depends: + - python >=3.11 + - click + - click-option-group + - tqdm + - openff-toolkit-base >=0.11.0 + - openff-units + - pyyaml + - pydantic <3 + - pytorch >=2.6 + - pytorch-lightning + - rdkit + - rich + - python + constrains: + - dgl >=1.0,<=3 + - openeye-toolkits + license: MIT + license_family: MIT + purls: + - pkg:pypi/openff-nagl?source=hash-mapping + run_exports: {} + size: 126809 + timestamp: 1786507889048 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-nagl-models-2025.9.0-pyhd8ed1ab_1.conda + sha256: 0bb342e22d1fb8e869769d7f9ffcdc8b653646b9468671df71024a026d375910 + md5: 20e56a5d82df788b52c40bad35178aff + depends: + - importlib_resources + - packaging + - platformdirs + - python >=3.11 + constrains: + - openff-toolkit >=0.17 + - openff-nagl >=0.5.2 + license: CC-BY-4.0 + license_family: CC + purls: + - pkg:pypi/openff-nagl-models?source=hash-mapping + run_exports: {} + size: 53243104 + timestamp: 1781575267491 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-packmol-0.1-pyhc364b38_1.conda + sha256: 3731be50dd16e2dc4bc8a48aabe0b88cbe3fa541a6aff364f9aa7c4b5fa072ae + md5: ece7dd54da782bdb3d946b594af7f1f2 + depends: + - python >=3.11 - numpy - - openff-amber-ff-ports >=2025.09.0 - - openff-forcefields - - openff-units >=0.2 - - openff-utilities + - scipy - packaging + - openff-toolkit-base >=0.18 + - python + license: MIT + license_family: MIT + purls: + - pkg:pypi/openff-packmol?source=hash-mapping + run_exports: {} + size: 26643 + timestamp: 1775065370824 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.19.0-pyhd8ed1ab_0.conda + sha256: c7cae5cef96b042c33b5cf7b16d2a5cbf121a5bafb1001e6a4f0ae52bdcdbead + md5: 3f81f434b6f71a3fef7a318d725974ac + depends: + - openff-interchange >=0.5 + - openff-nagl >=0.5.2 + - openff-toolkit-base 0.19.0 pyhd8ed1ab_0 + - openmm >=8 - python >=3.12 - - python-constraint - - typing_extensions - - xmltodict <1.0.3 constrains: - - openforcefield ==9999999999 - - qcportal >=0.50.0 - - pydantic <3.0.0a0 + - ambertools >=22 license: MIT license_family: MIT - purls: - - pkg:pypi/openff-toolkit?source=hash-mapping + purls: [] run_exports: {} - size: 7997663 - timestamp: 1781295781168 -- conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.18.1-pyhd8ed1ab_3.conda - sha256: 6443614a63d6360f09d484839070f57248562879b0195efbcc2c50a1cf168854 - md5: 201ebc6e389512565a8a046fddfc6ce0 + size: 9861 + timestamp: 1786657098818 +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.19.0-pyhd8ed1ab_0.conda + sha256: 6b1316d31654fc0d620349630376a75d68ae6d678f883ff3c9bb0c811f1522b6 + md5: a3fc791eef14a73b8ed22292628dcc2d depends: - bson - cachetools @@ -18123,21 +24204,21 @@ packages: - openff-units >=0.2 - openff-utilities - packaging - - python >=3.12,<3.14.0a0 + - python >=3.12,<3.15.0a0 - python-constraint - rdkit !=2024.03.6 - - xmltodict <1.0.3 + - xmltodict constrains: - - qcportal >=0.50.0 - - pydantic <3.0.0a0 - openforcefield ==9999999999 + - pydantic <3.0.0a0 + - qcportal >=0.50.0 license: MIT license_family: MIT purls: - pkg:pypi/openff-toolkit?source=hash-mapping run_exports: {} - size: 8038029 - timestamp: 1784238291644 + size: 8003825 + timestamp: 1786657086420 - conda: https://conda.anaconda.org/conda-forge/noarch/openff-units-0.4.0-pyhac95a24_1.conda sha256: e97c98923c85855386d583997a598d91c6c7445e5dac6b3af826341188395538 md5: dfe3a840e8372cab543ccbc80054e542 @@ -18157,19 +24238,19 @@ packages: run_exports: {} size: 28606 timestamp: 1786508633787 -- conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.17-pyhac95a24_0.conda - sha256: f6185b43f3da5f093b450af96d958eb5a78752aaea7491969c560d11fbd6eb1a - md5: ca1e650b72d1bb8a7a38f17d1ae49dbe +- conda: https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.18-pyh5ded981_0.conda + sha256: 341cbbc8684e99d9f7a3d9ae52c9d6fea8899fa36bb6f569747a8e0921a32262 + md5: c798e7b0be607f50e5ea6d6c44ceb5b3 depends: - - python >=3.12 + - python >=3.11 - python license: MIT license_family: MIT purls: - pkg:pypi/openff-utilities?source=hash-mapping run_exports: {} - size: 20747 - timestamp: 1786370162848 + size: 20791 + timestamp: 1788387096924 - conda: https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda sha256: 1840bd90d25d4930d60f57b4f38d4e0ae3f5b8db2819638709c36098c6ba770c md5: e51f1e4089cad105b6cac64bd8166587 @@ -18347,18 +24428,19 @@ packages: run_exports: {} size: 1199593 timestamp: 1785914492234 -- conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.4-pyhcf101f3_0.conda - sha256: 36596d60d6bc49c4c27f009ab3128c63ea50ac5d67dffc44df05ab3d78bc4669 - md5: 840f27e0254bcdc8382ac2ca32782a22 +- conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.11.6-pyh5ded981_0.conda + sha256: 8fe66c78f015fecfe096e4ff78a2626c4d926cde9b6951cf3b8e1ff0aaeb0a6c + md5: fb0f75910f804de1d8c6e91f73673d11 depends: - - python >=3.10 + - python >=3.11 - python license: MIT + license_family: MIT purls: - pkg:pypi/platformdirs?source=compressed-mapping run_exports: {} - size: 27321 - timestamp: 1787603822584 + size: 27515 + timestamp: 1788271419073 - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.6.0-pyhf9edf01_1.conda sha256: e14aafa63efa0528ca99ba568eaf506eb55a0371d12e6250aaaa61718d2eb62e md5: d7585b6550ad04c8c5e21097ada2888e @@ -18596,23 +24678,23 @@ packages: run_exports: {} size: 55886 timestamp: 1779293633166 -- conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.4-pyhcf101f3_0.conda - sha256: 69700e31165df070e9716315e042196aa92525dae5deb5107785847ab9f4189f - md5: 729843edafc0899b3348bd3f19525b9d +- conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-2.13.5-pyhcf101f3_0.conda + sha256: 701ed8122021f62e1c9a46bdf4932ada911c10afa56ba0459f56da940bcbe5a7 + md5: 2d0f9304fc1cb1e3e94e7b37c14cd70a depends: - typing-inspection >=0.4.2 - typing_extensions >=4.14.1 - python >=3.10 - annotated-types >=0.6.0 - - pydantic-core ==2.46.4 + - pydantic-core ==2.46.5 - python license: MIT license_family: MIT purls: - - pkg:pypi/pydantic?source=hash-mapping + - pkg:pypi/pydantic?source=compressed-mapping run_exports: {} - size: 346511 - timestamp: 1778103405862 + size: 346633 + timestamp: 1787941273167 - conda: https://conda.anaconda.org/conda-forge/noarch/pydantic-units-0.0.2-pyh3cfb1c2_0.conda sha256: a25c2a6e142fed702633e9ae2eaaae2df67eb5c7bf270564c4c660e6c1166c24 md5: b501c5381c04a1bd45a008d29395aae8 @@ -18627,6 +24709,20 @@ packages: run_exports: {} size: 13478 timestamp: 1727908167881 +- conda: https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda + sha256: de95768c61325511ff2b477398ba57ea513c4052faab905a02784bb1f35bb550 + md5: 96431184a69661798fc2e90495192d69 + depends: + - mda-xdrlib + - numpy + - python >=3.9 + - tqdm + license: LGPL-2.1-or-later + purls: + - pkg:pypi/pyedr?source=hash-mapping + run_exports: {} + size: 344942 + timestamp: 1734172243506 - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.21.0-pyhcf101f3_0.conda sha256: f5f015ff1bc3e1b7fc08eee096b1865234189ae0b82bebdb86a5369116e42fa0 md5: 2882dee445dfa45b0c5afce3ffb7730a @@ -18759,21 +24855,20 @@ packages: run_exports: {} size: 233310 timestamp: 1751104122689 -- conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.5.2-pyhcf101f3_0.conda - sha256: daa3b1eed88a9d41d83b5baa62767b7cedf874560c4c26ce88c24b62b4272606 - md5: 091d37a8a1c31e3ca540f828451d09e5 +- conda: https://conda.anaconda.org/conda-forge/noarch/python-discovery-1.6.0-pyhcf101f3_0.conda + sha256: e48089f2927811994b916d31953563097bc7e8d856965fbdeea3b4d407e3b89f + md5: e87738e32eaf5dfa98a5d49f611d6312 depends: - python >=3.10 - filelock >=3.15.4 - - platformdirs <5,>=4.3.6 - python license: MIT license_family: MIT purls: - pkg:pypi/python-discovery?source=compressed-mapping run_exports: {} - size: 38785 - timestamp: 1786705670745 + size: 38928 + timestamp: 1787953569064 - conda: https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.22.2-pyhcf101f3_0.conda sha256: fc4a704822df22defce49d0fb811fdc036a1fd3b579aeaa601228e9cfd198b3d md5: aa75b7f096d17621bc307b3025b29461 @@ -18787,39 +24882,39 @@ packages: run_exports: {} size: 254446 timestamp: 1786892280524 -- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_0.conda - sha256: d006a720b5ff306e5d58f5ceeeb11ecae6d0b071200fb014ab6e2d2c3be65733 - md5: 3b084ff55bd64d09178194042f50f6ba +- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.12.14-hd8ed1ab_3.conda + sha256: 7096d98d7dd0cdb9256c5714d7228a8ce7aca3bd014304ea5c1673c259df72ef + md5: 7fafcd204183cfa7c1ae4ad9c2d8d414 depends: - cpython 3.12.14.* - python_abi * *_cp312 license: Python-2.0 purls: [] run_exports: {} - size: 45973 - timestamp: 1787351908212 -- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_101.conda - sha256: bc9fcc5c7bf80a382fc2b38a22db3549b39dc5ae114537c32fe610be005d16ba - md5: c5e565a020c31fd7aba0a87dc2fc29d0 + size: 47142 + timestamp: 1788391303150 +- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.13.15-h4df99d1_103.conda + sha256: ce01f8f3c9fde229b26e0d37b85e1566bb32fcf26750af95d6313b4a369775c3 + md5: 86d251460e192368d2982e5b0dcad798 depends: - cpython 3.13.15.* - python_abi * *_cp313 license: Python-2.0 purls: [] run_exports: {} - size: 48362 - timestamp: 1786366765154 -- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_100.conda - sha256: 05d8d9f928cf1ba1217b3cde7fb41dfe2995feb4e6b4ef5b1a9f19ce44e18f66 - md5: c56da48fd8d5d1feb1829d0241fd338c + size: 49529 + timestamp: 1788386202638 +- conda: https://conda.anaconda.org/conda-forge/noarch/python-gil-3.14.7-h4df99d1_106.conda + sha256: 801ef80bc9f9394d9b3b5cae5a90c33cbbc33004b3e93195b93af818aad8888b + md5: b672ecb44198ade19ef249bf99f4b1ff depends: - cpython 3.14.7.* - python_abi * *_cp314 license: Python-2.0 purls: [] run_exports: {} - size: 50369 - timestamp: 1787153622440 + size: 51276 + timestamp: 1788383547342 - conda: https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.2.0-pyhd8ed1ab_0.conda sha256: 4f8ecadbd9d282b0208d6e84640573fcb6ab462307d737eedd28341964e18cc6 md5: e5407c82510aab6a4baa31fcd4249655 @@ -18845,42 +24940,63 @@ packages: run_exports: {} size: 146862 timestamp: 1783704822814 -- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-8_cp312.conda - build_number: 8 - sha256: 80677180dd3c22deb7426ca89d6203f1c7f1f256f2d5a94dc210f6e758229809 - md5: c3efd25ac4d74b1584d2f7a57195ddf1 +- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.12-9_cp312.conda + build_number: 9 + sha256: ee9c2922e07afc85fc82d5fa82c9ac2c79da3be3283a5e17bf2f2ae38dbd02fb + md5: 4c32076993e6270825441d059ab5c18b constrains: - python 3.12.* *_cpython license: BSD-3-Clause license_family: BSD purls: [] run_exports: {} - size: 6958 - timestamp: 1752805918820 -- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda - build_number: 8 - sha256: 210bffe7b121e651419cb196a2a63687b087497595c9be9d20ebe97dd06060a7 - md5: 94305520c52a4aa3f6c2b1ff6008d9f8 + size: 6751 + timestamp: 1788302823694 +- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-9_cp313.conda + build_number: 9 + sha256: 9dc0cb6a20ebc7e9bcd8c6868f2bec083c114b0ba20b7118405c036533d5c522 + md5: c5abc97af551bc12d71305852392f75c constrains: - python 3.13.* *_cp313 license: BSD-3-Clause license_family: BSD purls: [] run_exports: {} - size: 7002 - timestamp: 1752805902938 -- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-8_cp314.conda - build_number: 8 - sha256: ad6d2e9ac39751cc0529dd1566a26751a0bf2542adb0c232533d32e176e21db5 - md5: 0539938c55b6b1a59b560e843ad864a4 + size: 6769 + timestamp: 1788302828005 +- conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.14-9_cp314.conda + build_number: 9 + sha256: e7f8e965bbfb98e08feb2365cacdad8bb218fa5b5a0a2752f747287f425f213c + md5: 350d89b50d7de805abf2e63e29dee451 constrains: - python 3.14.* *_cp314 license: BSD-3-Clause license_family: BSD purls: [] run_exports: {} - size: 6989 - timestamp: 1752805904792 + size: 6791 + timestamp: 1788302824440 +- conda: https://conda.anaconda.org/conda-forge/noarch/pytorch-lightning-2.6.5-pyhcf101f3_0.conda + sha256: b8ef2fe020494645873a186c55a8c1610fc0d28911b874337eb41313ea9d9a18 + md5: a8969a079d3f73c06855ac07d50d412b + depends: + - fsspec >=2022.5.0 + - python >=3.10 + - packaging >=23.0 + - pyyaml >5.4 + - pytorch >=2.1.0 + - tqdm >=4.57.0 + - torchmetrics >0.7.0 + - typing_extensions >4.5.0 + - lightning-utilities >=0.10.0 + - python + license: Apache-2.0 + license_family: APACHE + purls: + - pkg:pypi/pytorch-lightning?source=hash-mapping + run_exports: {} + size: 496503 + timestamp: 1780387900560 - conda: https://conda.anaconda.org/conda-forge/noarch/pyviz_comms-3.0.6-pyhd8ed1ab_0.conda sha256: 4095768d06ffbe31aa98f1d4a982c1f483de088749f30e990673fcae94f1d8d1 md5: e0f2c3ecb4dc40d031bbe88869a2a7a1 @@ -19058,24 +25174,23 @@ packages: run_exports: {} size: 676888 timestamp: 1770456470072 -- conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.1-pyhcf101f3_0.conda - sha256: 8eb9daf6fc70111abf73f848c6d32d2769aa1fba550f793b865076fd4e33fb3a - md5: eefa3bc61c9224107d3a9afeb37552a9 +- conda: https://conda.anaconda.org/conda-forge/noarch/setuptools-scm-10.2.3-pyh5ded981_0.conda + sha256: cbb240e92689692f03de519f2bb4e565aca4ae2203ddae1ea10544389b257fa5 + md5: 0191420c6b62796bfb7081a40f3d0873 depends: - - python >=3.10 - - vcs_versioning >=2.0.0.dev0 + - python >=3.11 + - vcs_versioning >=2.3.2.dev0,<3 - packaging >=20 - setuptools - tomli >=1 - - typing_extensions + - typing_extensions >=4.1 - python license: MIT - license_family: MIT purls: - pkg:pypi/setuptools-scm?source=hash-mapping run_exports: {} - size: 29407 - timestamp: 1784653562396 + size: 29794 + timestamp: 1788451083485 - conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda sha256: 458227f759d5e3fcec5d9b7acce54e10c9e1f4f4b7ec978f3bfd54ce4ee9853d md5: 3339e3b65d58accf4ca4fb8748ab16b3 @@ -19089,6 +25204,23 @@ packages: run_exports: {} size: 18455 timestamp: 1753199211006 +- conda: https://conda.anaconda.org/conda-forge/noarch/smirnoff-plugins-2025.09.0-pyh5ded981_3.conda + sha256: ce12a4295e92f8b7fc133b453d604cc23d78fd507889550766695dac3ba33fb5 + md5: 1b5424b648c3ed41eef8bd9e934ccf20 + depends: + - python >=3.11 + - openff-toolkit-base >=0.16 + - openff-interchange-base >=0.4.6,<0.6 + - numpy + - openmm + - python + license: MIT + license_family: MIT + purls: + - pkg:pypi/smirnoff-plugins?source=hash-mapping + run_exports: {} + size: 45785 + timestamp: 1775237671039 - conda: https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda sha256: dce518f45e24cd03f401cb0616917773159a210c19d601c5f2d4e0e5879d30ad md5: 03fe290994c5e4ec17293cfb6bdce520 @@ -19424,6 +25556,24 @@ packages: run_exports: {} size: 21561 timestamp: 1774492402955 +- conda: https://conda.anaconda.org/conda-forge/noarch/torchmetrics-1.9.0-pyhd8ed1ab_0.conda + sha256: 5ec00585734d54e3f36dc51fc9d48af19756b473391312fee38a4c287263c402 + md5: 307ddb12f595fd5910ebd5b98cb00561 + depends: + - lightning-utilities >=0.15.3 + - numpy >1.20.0 + - packaging >17.1 + - python >=3.10 + - pytorch >=2.0.0 + - setuptools + - typing_extensions + license: Apache-2.0 + license_family: APACHE + purls: + - pkg:pypi/torchmetrics?source=hash-mapping + run_exports: {} + size: 398600 + timestamp: 1773827733172 - conda: https://conda.anaconda.org/conda-forge/noarch/tqdm-4.70.0-pyh8f84b5b_0.conda sha256: a4d9e9da15b13f1ab047e7db412e2ed564bc615832e80213cf129b973c3abf4a md5: 00953c3b729e03b0ae21f49fdf3441bb @@ -19565,11 +25715,11 @@ packages: run_exports: {} size: 103560 timestamp: 1778188657149 -- conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.1-pyhcf101f3_0.conda - sha256: cec2b683070a2413796552011751483299b804f7410f99cc739e2bc4f083ba3f - md5: 6043a03a3733302373b30e16ecc408b7 +- conda: https://conda.anaconda.org/conda-forge/noarch/vcs_versioning-2.3.2-pyh5ded981_0.conda + sha256: 927b9e738ff4a242f84e6dab767e176489db86738f4238fc48606543a293f786 + md5: 46a0057853085737c284ed29df825945 depends: - - python >=3.10 + - python >=3.11 - packaging >=26.2 - tomli >=1 - typing_extensions >=4.1 @@ -19579,18 +25729,17 @@ packages: purls: - pkg:pypi/vcs-versioning?source=hash-mapping run_exports: {} - size: 88449 - timestamp: 1787149152008 -- conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.4-pyhcf101f3_0.conda - sha256: 27c96f147dd74c713b3d4696a53c0c5adf890f2fb3fa512419728cb0026461e7 - md5: 90a05eca97a7d9a34a055b3d12be08ad + size: 88997 + timestamp: 1788347760473 +- conda: https://conda.anaconda.org/conda-forge/noarch/virtualenv-21.7.8-pyh5ded981_0.conda + sha256: 872d21e6ff3613d7071070e3cc56eb30504c6fdad702ac80913c6e62e28c9025 + md5: c99437728662f804a7622e2624bfc2df depends: - - python >=3.10 + - python >=3.11 - distlib >=0.3.7,<1 - - filelock <4,>=3.24.2 - - importlib-metadata >=6.6 + - filelock >=3.24.2,<4 - platformdirs >=3.9.1,<5 - - python-discovery >=1.4.2 + - python-discovery >=1.6 - typing_extensions >=4.13.2 - python license: MIT @@ -19598,20 +25747,21 @@ packages: purls: - pkg:pypi/virtualenv?source=compressed-mapping run_exports: {} - size: 3894937 - timestamp: 1786427893830 -- conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda - sha256: 4acf845da404e84cef1acccc66cc0156af1b83a5b5d7077b2ca19b705c561e57 - md5: 99f7755ec8648a042b0dbe906234f888 + size: 3895299 + timestamp: 1788296993944 +- conda: https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.3-pyhcf101f3_0.conda + sha256: 3b0599d59d70bbe792702d1b5404ac501c9c25bd7b2fd9ccbb5da8ad6587a703 + md5: f62991f907a9830ab003b12d07dd3478 depends: - python >=3.10 + - python license: MIT license_family: MIT purls: - - pkg:pypi/wcwidth?source=hash-mapping + - pkg:pypi/wcwidth?source=compressed-mapping run_exports: {} - size: 132415 - timestamp: 1782771807703 + size: 146490 + timestamp: 1788174996551 - conda: https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda sha256: 21f6c8a20fe050d09bfda3fb0a9c3493936ce7d6e1b3b5f8b01319ee46d6c6f6 md5: 6639b6b0d8b5a284f027a2003669aa65 @@ -19636,18 +25786,18 @@ packages: run_exports: {} size: 15496 timestamp: 1733236131358 -- conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda - sha256: 42a2b61e393e61cdf75ced1f5f324a64af25f347d16c60b14117393a98656397 - md5: 2f1ed718fcd829c184a6d4f0f2e07409 +- conda: https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.2-pyhd8ed1ab_0.conda + sha256: 741e3ba1d56a47988132c75a8a88d6b95299661b52715ae0bd24984e3481a00a + md5: aecc83c913f6c77fbe0f3201c6546158 depends: - python >=3.10 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/websocket-client?source=hash-mapping + - pkg:pypi/websocket-client?source=compressed-mapping run_exports: {} - size: 61391 - timestamp: 1759928175142 + size: 75452 + timestamp: 1788203312307 - conda: https://conda.anaconda.org/conda-forge/noarch/werkzeug-3.1.8-pyhcf101f3_0.conda sha256: 5108c1bf2f0512e5c9dc8191e31b144c23b7cf0e73423a246173006002368d79 md5: 3eeca039e7316268627f4116da9df64c @@ -19687,9 +25837,9 @@ packages: run_exports: {} size: 901988 timestamp: 1787044664327 -- conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.2-pyhcf101f3_0.conda - sha256: 5001a8b0a26810f5b8e20a05bca8cd458b0f6dcfbe00bf648aec017b1fd341f1 - md5: e91301ac8b2ad640df6165db24914332 +- conda: https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda + sha256: 7588e77a5d3885145e693d8b98493952f6efac8f3fabb1c218cd0cbd1a739fad + md5: 0f02dbcae61967ced21fea829a8ee927 depends: - python >=3.10 - python @@ -19698,8 +25848,8 @@ packages: purls: - pkg:pypi/xmltodict?source=hash-mapping run_exports: {} - size: 20026 - timestamp: 1758191083015 + size: 20673 + timestamp: 1771770296472 - conda: https://conda.anaconda.org/conda-forge/noarch/xyzservices-2026.3.0-pyhd8ed1ab_0.conda sha256: 663ea9b00d68c2da309114923924686ab6d3f59ef1b196c5029ba16799e7bb07 md5: 4487b9c371d0161d54b5c7bbd890c0fc @@ -19742,10 +25892,10 @@ packages: run_exports: {} size: 24190 timestamp: 1779159948016 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-7_kmp_llvm.conda - build_number: 7 - sha256: 7acaa2e0782cad032bdaf756b536874346ac1375745fb250e9bdd6a48a7ab3cd - md5: a44032f282e7d2acdeb1c240308052dd +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/_openmp_mutex-4.5-8_kmp_llvm.conda + build_number: 8 + sha256: c7c98ce74f6a7ff25aaa4706d06fa41d63a333add4d697b73aa4d8d2d7ad7651 + md5: a2d706b4a7d603524133037c34f7fb76 depends: - llvm-openmp >=9.0.1 license: BSD-3-Clause @@ -19754,8 +25904,8 @@ packages: run_exports: weak: - _openmp_mutex >=4.5 - size: 8325 - timestamp: 1764092507920 + size: 8016 + timestamp: 1788046437162 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.14.3-py312h9f8c436_0.conda sha256: c2bdebc0598fcb10c5d701bcfde27e56ba3328a5508413112f7125e411054991 md5: bd889ec1d08985ef9bc619ca4149f564 @@ -19928,9 +26078,9 @@ packages: run_exports: {} size: 98056643 timestamp: 1784083621563 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_0.conda - sha256: a1aa0971819259a552c774b839f736818a0407f935244d3a5ab1934ed68a1a30 - md5: d46c2bcef31cfb30be1cadaeca06b8f6 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py312h580468c_1.conda + sha256: 16838b11043c6ed0b9fc26578940fde52836747416b9388594ea0300ba27b8ec + md5: ee778c1100aaeaefa727cc8105439338 depends: - __osx >=11.0 - cffi >=1.0.1 @@ -19940,13 +26090,13 @@ packages: license: MIT license_family: MIT purls: - - pkg:pypi/argon2-cffi-bindings?source=compressed-mapping + - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 31716 - timestamp: 1787248486034 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_0.conda - sha256: 41a27493677df385cf82e218d603656a98552833085e619325d793ae3e6fcf20 - md5: b715f858d33c67b1bc30abdef18d3033 + size: 31601 + timestamp: 1788073120443 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py313hf5449f0_1.conda + sha256: a47e82c55479bde811aafa3446f0a8a8e2087140a8bd4ba3445b59a322ffb789 + md5: 7081e5185b6eeb52cc70f78c90396efd depends: - __osx >=11.0 - cffi >=1.0.1 @@ -19958,11 +26108,11 @@ packages: purls: - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 31632 - timestamp: 1787248536276 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py314h61c6340_0.conda - sha256: ca954d29945fc070549656374d2d093370513c7b5b03ed6dd90e3e28040a5ae6 - md5: f851200bba7198af60f999578267cdf4 + size: 31568 + timestamp: 1788073166605 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/argon2-cffi-bindings-26.1.0-py314h61c6340_1.conda + sha256: 30d69b1149a8c9f40eb7b1ad9620d51c0f9af63be6297d2252aa8ac7a38d92d4 + md5: 6dd7bb07cea7651532defdefbc796cee depends: - __osx >=11.0 - cffi >=2.0.0b1 @@ -19974,8 +26124,8 @@ packages: purls: - pkg:pypi/argon2-cffi-bindings?source=hash-mapping run_exports: {} - size: 32051 - timestamp: 1787248673403 + size: 31987 + timestamp: 1788073126657 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/arpack-3.9.1-nompi_h1f29f7c_102.conda sha256: 314fb780a811d1bcd31b34266016d1d49e754e37a476f8b18d8ea81599865444 md5: 7da333ca69131caf002baf360f5de7f9 @@ -20475,29 +26625,29 @@ packages: - c-ares >=1.34.8,<2.0a0 size: 197819 timestamp: 1787169996553 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-he0f2337_1.conda - sha256: cde9b79ee206fe3ba6ca2dc5906593fb7a1350515f85b2a1135a4ce8ec1539e3 - md5: 36200ecfbbfbcb82063c87725434161f +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/cairo-1.18.4-h580cee5_3.conda + sha256: 07f86bbc50ff910689afdd8a417df6e329646b9424343f3202e32efda9e08acf + md5: bd8c9c43ff83b23c1aaaaf51f2f889cf depends: - __osx >=11.0 - - fontconfig >=2.15.0,<3.0a0 + - fontconfig >=2.18.3,<3.0a0 - fonts-conda-ecosystem - - icu >=78.1,<79.0a0 - - libcxx >=19 - - libexpat >=2.7.3,<3.0a0 - - libfreetype >=2.14.1 - - libfreetype6 >=2.14.1 - - libglib >=2.86.3,<3.0a0 - - libpng >=1.6.53,<1.7.0a0 - - libzlib >=1.3.1,<2.0a0 + - icu >=78.3,<79.0a0 + - libcxx >=21 + - libexpat >=2.8.1,<3.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 + - libglib >=2.88.3,<3.0a0 + - libpng >=1.6.58,<1.7.0a0 + - libzlib >=1.3.2,<2.0a0 - pixman >=0.46.4,<1.0a0 license: LGPL-2.1-only or MPL-1.1 purls: [] run_exports: weak: - cairo >=1.18.4,<2.0a0 - size: 900035 - timestamp: 1766416416791 + size: 840110 + timestamp: 1788221324814 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cffi-2.1.1-py312hc892d8b_2.conda sha256: e2f5e72590b5cea4fce92278194d48493c1d9e14234fc7ca6dc840a53a37c32c md5: c303ee33bf6d58dd5b0832c0d6ebad40 @@ -20597,36 +26747,34 @@ packages: run_exports: {} size: 290405 timestamp: 1769156069514 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py312hada1361_1.conda - sha256: cfd35d503a8ecd3bae48de15e159d3de0388ee9e49be4737861f6ff5f5955f5b - md5: cb5551916b37a1303beef72626752db0 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py312hf1f8172_0.conda + sha256: 3448886701e50337465d42bfb11d8e7350dc0e952d4899fef7d11883728882d5 + md5: 2755581efb3e986c40953b40b7d74f88 depends: - python - - tomli - __osx >=11.0 - python_abi 3.12.* *_cp312 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/coverage?source=compressed-mapping + - pkg:pypi/coverage?source=hash-mapping run_exports: {} - size: 414190 - timestamp: 1786292802679 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.15.4-py313h9ca8f16_1.conda - sha256: b5984399450a0b6b0f56f82bf548f79c165a542a3befe11aeaa9bf45bb7ff2b1 - md5: ae63d9d6e9c0beed8da754879f9843ab + size: 414767 + timestamp: 1787965739867 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/coverage-7.16.0-py313h996ddf1_0.conda + sha256: 24efbe75ba98af47834bb0f2e8c564fde847d93f6b39263681d37c2340fcfb11 + md5: 502c3c4b01fefb640cbfa4097468f303 depends: - python - - tomli - __osx >=11.0 - python_abi 3.13.* *_cp313 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/coverage?source=compressed-mapping + - pkg:pypi/coverage?source=hash-mapping run_exports: {} - size: 422790 - timestamp: 1786292809548 + size: 423542 + timestamp: 1787965743218 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/cyrus-sasl-2.1.28-hb961e35_1.conda sha256: 2bb1a8cfc2534b05718c21ffacd806c5c3d5289c9e8be12270d9fc5606c859bf md5: 784c64a42b083798c5acd2373df5b825 @@ -20716,17 +26864,17 @@ packages: run_exports: {} size: 13168 timestamp: 1771922356515 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_0.conda - sha256: 75a022706a04890db2d56d2967f06773cbef3e257ae4ce898d60d7a4b8aa99a4 - md5: 517f7185d37c1fab8c8220c1110d82cb +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/eigen-abi-5.0.1.100-h485a483_1.conda + sha256: 1f9e47d955eb530d699b85ed56b63680ade36387ccb8e9688ed36433062454b7 + md5: d6300318e506295f2a13dabc9df15e18 constrains: - eigen >=5.0.1,<5.0.2.0a0 license: MPL-2.0 license_family: MOZILLA purls: [] run_exports: {} - size: 13293 - timestamp: 1773744888755 + size: 13474 + timestamp: 1788180307460 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/fftw-3.3.11-nompi_haf1500d_100.conda sha256: fc6c507d7c68db156d6c8c5f6a79ca6b34c2a4c0c6222d8d4ecd0e4b97d3fd5e md5: 58628fdc0c614982f1dafd2116916288 @@ -20856,9 +27004,9 @@ packages: - libfreetype6 >=2.14.3 size: 175388 timestamp: 1786641016583 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-h84a0fba_1.conda - sha256: 6dd18694340b84290bb1906cc1359502b974aada6a8476cfe6dec3ce0e860af8 - md5: 2bb7d7dd91116b8c85e805b0e08cc67b +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/fribidi-1.0.16-hb001647_2.conda + sha256: aff7bd01037dfbacb0661ef0435a224fe9fcda1d624895fb336107dd68e5bb34 + md5: b4397592e234554333719778bb01169e depends: - __osx >=11.0 license: LGPL-2.1-or-later @@ -20866,8 +27014,8 @@ packages: run_exports: weak: - fribidi >=1.0.16,<2.0a0 - size: 60230 - timestamp: 1785912572097 + size: 62379 + timestamp: 1788385614707 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/frozenlist-1.8.0-py312ha0ce254_0.conda sha256: 95690f616c3dd589ba886f54d79111769092c66dd83ed16139920c070742791f md5: 4dba3a2eb282b85b3f6e0a25b6af0d8a @@ -21240,54 +27388,54 @@ packages: - khronos-opencl-icd-loader >=2024.10.24 size: 36389 timestamp: 1787255085606 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py312h3093aea_0.conda - sha256: 8de440f0e33ab6895e81f2c47c51e59d177349a832087a0367e8e259c97f4833 - md5: 58261af35f0d33fd28e2257b208a1be0 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py312hee531d8_0.conda + sha256: d64d41e7b67445dfaf65af551caa2abe9125daba8089d57239c7b131c0f45111 + md5: 3d307babae953d14311841f65eca5032 depends: - python - - __osx >=11.0 - - libcxx >=19 - python 3.12.* *_cpython + - libcxx >=21 + - __osx >=11.0 - python_abi 3.12.* *_cp312 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 68490 - timestamp: 1773067215781 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py313h2af2deb_0.conda - sha256: b0ac975a7eb40638b1405c8092835c47222ce758eb26114afee50a8d1ce98569 - md5: bd1e04d017f340e42431706402db8b02 + size: 66011 + timestamp: 1787938697116 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py313h738389e_0.conda + sha256: 0b5dd3565c69f99940400c530907b74969ea7e43f26cfbde38f8966df7002a38 + md5: c6cd9681651002a8ccf592479f12cbd7 depends: - python - - python 3.13.* *_cp313 - - libcxx >=19 - __osx >=11.0 + - python 3.13.* *_cp313 + - libcxx >=21 - python_abi 3.13.* *_cp313 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 69457 - timestamp: 1773067363162 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.0-py314hf8a3a22_0.conda - sha256: 840de1b0ba2fa646475bc53ba0f723c8a13e66139633a070831b8279deaa7c64 - md5: eb1465d8a644ef290d18fb86af6e9bc4 + size: 66279 + timestamp: 1787938514092 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/kiwisolver-1.5.1-py314h2e43715_0.conda + sha256: cff0bfcd5685c8bb630cd2e8e99ea9a58857e6ccf943cbf96df7b1d2b70eb451 + md5: 3e24b0e86143022ba7eba8ae276fab3d depends: - python - - python 3.14.* *_cp314 - - libcxx >=19 + - libcxx >=21 - __osx >=11.0 + - python 3.14.* *_cp314 - python_abi 3.14.* *_cp314 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/kiwisolver?source=hash-mapping + - pkg:pypi/kiwisolver?source=compressed-mapping run_exports: {} - size: 69284 - timestamp: 1773067285911 + size: 66681 + timestamp: 1787938517076 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/krb5-1.22.2-h34f8a20_2.conda sha256: aaea1d42b07769920db2af7471ece9399d2613448863da64ad8272998db5db34 md5: 15235dd10450d67bc25ccafd5b46d2bc @@ -21305,21 +27453,21 @@ packages: - krb5 >=1.22.2,<1.23.0a0 size: 1165740 timestamp: 1786762145768 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hdfa7624_1.conda - sha256: ccb5598fad3694e79bf54f0eb812e3b3c3dd63d1497e631f5978800eadb9bcc4 - md5: d2f2c7c10e2957647d45589b7701a453 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/lcms2-2.19.1-hce41798_2.conda + sha256: ee92e3ee789881b08a95d254d4dbb54186d31089743eac9bb34df45b33e5b3a2 + md5: 39f3afa677c4f1cd499aec3b1f5c76a9 depends: - __osx >=11.0 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - libtiff >=4.7.1,<4.8.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 + - libtiff >=4.7.2,<4.8.0a0 license: MIT license_family: MIT purls: [] run_exports: weak: - lcms2 >=2.19.1,<3.0a0 - size: 213747 - timestamp: 1780212240694 + size: 212111 + timestamp: 1788156381412 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lerc-4.2.0-h1eee2c3_0.conda sha256: c97aa17d16d2ac332ba9f184e82ce8f72dcb10e9a10c5f299030be2d44e191b9 md5: e429aec4037d5cb8fd34ded9f5dadd39 @@ -21494,18 +27642,18 @@ packages: - libarrow-substrait >=25.0.0,<25.1.0a0 size: 455505 timestamp: 1786315676110 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-9_h51639a9_openblas.conda - build_number: 9 - sha256: 0437866fe43b4c911470d3e7ddea18d78390bd7062d9563ce6d38c8ba5798405 - md5: cb1f85be9d88af453fcda3dfba995099 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libblas-3.11.0-10_h51639a9_openblas.conda + build_number: 10 + sha256: e5a6dd4210286ae61f868cf70f297e851856b8512776f4efac4e50dba0d57457 + md5: 37ec75f777eac2ee1322e19d64df82e7 depends: - libopenblas >=0.3.34,<0.3.35.0a0 - libopenblas >=0.3.34,<1.0a0 constrains: - - blas 2.309 openblas - - libcblas 3.11.0 9*_openblas - - liblapack 3.11.0 9*_openblas - - liblapacke 3.11.0 9*_openblas + - blas 2.310 openblas + - libcblas 3.11.0 10*_openblas + - liblapack 3.11.0 10*_openblas + - liblapacke 3.11.0 10*_openblas - mkl <2027 license: BSD-3-Clause license_family: BSD @@ -21513,8 +27661,8 @@ packages: run_exports: weak: - libblas >=3.11.0,<4.0a0 - size: 18162 - timestamp: 1786058887392 + size: 18171 + timestamp: 1788076987757 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.86.0-h0419b56_5.conda sha256: e5852889261db409a720c2c6a30930e0615c320184874b862c2f3141332ae701 md5: 0b2bb618d1c6e4a43fc2a13f128f55a0 @@ -21533,24 +27681,24 @@ packages: run_exports: {} size: 1991540 timestamp: 1766349001066 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h0419b56_1.conda - sha256: 6f1450cdde346f12cdfa4f6862cc9aa288a8967a7017cf4ccdbbeb403604e148 - md5: c0cc232de93ca04196d6b4e46037d1f3 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-1.90.0-h30c325d_2.conda + sha256: e96ab102a01bc59bfd41a4ea8e4523d69f055eceeee0e5f4d2da7151ba959746 + md5: f7f03648c96fd1134c6b4608486ddd02 depends: - __osx >=11.0 - bzip2 >=1.0.8,<2.0a0 - - icu >=78.1,<79.0a0 - - libcxx >=19 - - liblzma >=5.8.1,<6.0a0 - - libzlib >=1.3.1,<2.0a0 + - icu >=78.3,<79.0a0 + - libcxx >=21 + - liblzma >=5.8.3,<6.0a0 + - libzlib >=1.3.2,<2.0a0 - zstd >=1.5.7,<1.6.0a0 constrains: - boost-cpp <0.0a0 license: BSL-1.0 purls: [] run_exports: {} - size: 2154080 - timestamp: 1766347492076 + size: 2125803 + timestamp: 1788053403377 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.86.0-py312hdeff4eb_5.conda sha256: ed62e2a4fa93de99dda3a79db77c7f595bd1377abe03b225ffd4aeefab38e108 md5: a1bd6dbd8795a23cae468f59a0795883 @@ -21587,44 +27735,63 @@ packages: run_exports: {} size: 104755 timestamp: 1766349556886 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hdeff4eb_1.conda - sha256: 4d64c198e89267a760e1a2bef475376deadc74b85659ae7e8f9feb5a0fefd028 - md5: 38d6446640b6e5ce16b8f76ce6efba1d +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py312hfd060cd_2.conda + sha256: 55f67234ae354ee91fd48b377b3e1086a52f610971a609e5076fdd0b1e8a3d7c + md5: 57669c901010dcbc4a4de94c4fbcdaa7 depends: - __osx >=11.0 - - libboost 1.90.0 h0419b56_1 - - libcxx >=19 - - numpy >=1.23,<3 + - libboost 1.90.0 h30c325d_2 + - libcxx >=21 + - numpy >=1.25,<3 - python >=3.12,<3.13.0a0 - python >=3.12,<3.13.0a0 *_cpython - python_abi 3.12.* *_cp312 constrains: + - boost <0.0a0 - py-boost <0.0a0 + license: BSL-1.0 + purls: [] + run_exports: {} + size: 105993 + timestamp: 1788053696257 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py313hf08f565_2.conda + sha256: 7f5e0220399dbaabd8c25f433ff03d40fa3baf6cbe3654443949c4689ca86a74 + md5: 17d88cce0b4e6ca17db21685cc537922 + depends: + - __osx >=11.0 + - libboost 1.90.0 h30c325d_2 + - libcxx >=21 + - numpy >=1.25,<3 + - python >=3.13,<3.14.0a0 + - python >=3.13,<3.14.0a0 *_cp313 + - python_abi 3.13.* *_cp313 + constrains: - boost <0.0a0 + - py-boost <0.0a0 license: BSL-1.0 purls: [] run_exports: {} - size: 105577 - timestamp: 1766348301079 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py314hce24fef_1.conda - sha256: cd314d4b4a608bbfc8c7a8120482c54581b94e981a97865a4dd1a32976b39471 - md5: 000d43afb146699013cb14b0af071a60 + size: 106098 + timestamp: 1788054128409 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libboost-python-1.90.0-py314h1c914a4_2.conda + sha256: 838c9c3854e37ae45880dab976666053199c2ff64023e57046775050748267e2 + md5: 50fdc0319b9503babede623fd7201be9 depends: - __osx >=11.0 - - libboost 1.90.0 h0419b56_1 - - libcxx >=19 - - numpy >=1.23,<3 + - libboost 1.90.0 h30c325d_2 + - libcxx >=21 + - numpy >=1.25,<3 - python >=3.14,<3.15.0a0 - python >=3.14,<3.15.0a0 *_cp314 - python_abi 3.14.* *_cp314 constrains: - - py-boost <0.0a0 - boost <0.0a0 + - py-boost <0.0a0 license: BSL-1.0 purls: [] run_exports: {} - size: 106135 - timestamp: 1766348141583 + size: 106515 + timestamp: 1788053839490 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libbrotlicommon-1.2.0-h1dcdb26_3.conda sha256: 5e62b856b2e77ce98db44133bacab1281b42c1040dcbd69dbacfb80890cff5b0 md5: b457450ba3f27c4749783c0204bd17b0 @@ -21666,24 +27833,24 @@ packages: - libbrotlienc >=1.2.0,<1.3.0a0 size: 295650 timestamp: 1786622868044 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-9_hb0561ab_openblas.conda - build_number: 9 - sha256: c4c71f20fdb20c86bf6f61c8c31bb349e4055bb4d19928e8580bb5615039cb4b - md5: a7b6ba94e3ca58bc7d4e1ae4ff95c215 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcblas-3.11.0-10_hb0561ab_openblas.conda + build_number: 10 + sha256: d4d786f18344c6e4a3fddd1ea19e014fa5f7bd33d11f6255b147a79dd00f9327 + md5: 953e30e380c03f058cacffe19bce9dc9 depends: - - libblas 3.11.0 9_h51639a9_openblas + - libblas 3.11.0 10_h51639a9_openblas constrains: - - blas 2.309 openblas - - liblapack 3.11.0 9*_openblas - - liblapacke 3.11.0 9*_openblas + - blas 2.310 openblas + - liblapack 3.11.0 10*_openblas + - liblapacke 3.11.0 10*_openblas license: BSD-3-Clause license_family: BSD purls: [] run_exports: weak: - libcblas >=3.11.0,<4.0a0 - size: 18110 - timestamp: 1786058893756 + size: 18146 + timestamp: 1788076992075 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcrc32c-1.1.2-hbdafb3b_0.tar.bz2 sha256: 58477b67cc719060b5b069ba57161e20ba69b8695d154a719cb4b60caf577929 md5: 32bd82a6a625ea6ce090a81c3d34edeb @@ -21697,9 +27864,9 @@ packages: - libcrc32c >=1.1.2,<1.2.0a0 size: 18765 timestamp: 1633683992603 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.21.0-h6651222_5.conda - sha256: 59dd850def9473e7f63ed72afc750bba9670316f279c0bd409572cd47569ed5f - md5: 5ae67c128838b686894b4a3aef015c29 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcurl-8.22.0-h6651222_0.conda + sha256: 46def32ec20d4dc6bce75d90fe5f2465a71cc22acef608c5ba37cc392e80e01d + md5: a7234b8d8e19a089dcb1eaaa18de1045 depends: - __osx >=11.0 - krb5 >=1.22.2,<1.23.0a0 @@ -21707,27 +27874,27 @@ packages: - libpsl >=0.23.1,<0.24.0a0 - libssh2 >=1.11.1,<2.0a0 - libzlib >=1.3.2,<2.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - zstd >=1.5.7,<1.6.0a0 license: curl license_family: MIT purls: [] run_exports: weak: - - libcurl >=8.21.0,<9.0a0 - size: 409852 - timestamp: 1787183686192 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-22.1.8-h55c6f16_0.conda - sha256: a2e7abab5add9750fab064c024394de48e49f97631c605ad5db5c8ac3fc769ef - md5: 89f76a2a21a3ec3ec983b5eb237c4113 + - libcurl >=8.22.0,<9.0a0 + size: 419925 + timestamp: 1788340708264 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libcxx-23.1.0-h55c6f16_0.conda + sha256: d3e5f0b767964af25ef81edffc002f8e822b1a5c55330da1ae3a857f70c4e4ee + md5: 5303ba06fab927399ed8dfb3227b0af8 depends: - __osx >=11.0 license: Apache-2.0 WITH LLVM-exception license_family: Apache purls: [] run_exports: {} - size: 569349 - timestamp: 1781670209146 + size: 575940 + timestamp: 1787698697875 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libdeflate-1.25-he7e0567_1.conda sha256: d896f4aa4ce4c590c2838678cb1917356fdb461d2a189991c0280c818c362172 md5: 78650d671cb56909bb3e5c13bce310f9 @@ -21795,9 +27962,9 @@ packages: run_exports: {} size: 69362 timestamp: 1781203631990 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-hcf2aa1b_0.conda - sha256: 2c6ac9a6cd65af89b2bd448518bb1e13b44a2e48c0d469398e37bcfc0092e832 - md5: 92e8690d170d46d768c32553458c0105 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libffi-3.7.0-h47dc5ef_1.conda + sha256: 2783389a7b9dda04c62cc54c6bbeb03dd3cef24b3fc642715d02a3fa19464a9a + md5: 216bbcc23c11e9695b3db4a8771d76eb depends: - __osx >=11.0 license: MIT @@ -21806,8 +27973,8 @@ packages: run_exports: weak: - libffi >=3.7.0,<3.8.0a0 - size: 43734 - timestamp: 1783521647536 + size: 43637 + timestamp: 1787753403688 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libflint-3.5.0-h3868c42_0.conda sha256: c377ccb4306343d91471800dd4097d682ffff7fb7923b0007aed87e805c71d4f md5: 8aba10b0a8e479d27a3e943d104e04be @@ -21847,56 +28014,56 @@ packages: run_exports: {} size: 340923 timestamp: 1786641012794 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.1.0-h3cf6597_3.conda - sha256: 01ee812030b35538331c1bb24a35b0ed0edc00dfefab567a3d593a841660ebf7 - md5: 5ef4f6677d17d49c025d36183addacb3 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgcc-16.2.0-h3cf6597_4.conda + sha256: 00b8d07ea98344c72c6e332a09b8060f4176849d5fd0eb78dd5b30176ad97ca4 + md5: 408af8d9d5226ff45ff04756ff1aa91e depends: - _openmp_mutex constrains: - - libgcc-ng ==16.1.0=*_3 - - libgomp 16.1.0 3 + - libgcc-ng ==16.2.0=*_4 + - libgomp 16.2.0 4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 363932 - timestamp: 1787329133541 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.1.0-h07b0088_3.conda - sha256: a9fe36b225b698023df6797f8d957308b48274b6c2f0ca5af76724f9044a23bb - md5: 2f30dc9609b79a0154f0aac6fc23f39e + size: 365758 + timestamp: 1787617459249 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran-16.2.0-h07b0088_4.conda + sha256: 7582efbbffc6964093afd80e01c2ac60d89aa4e404cac664544675b9d4d1c5e7 + md5: aa6c627acd0f5709d9c79bf708a7b81b depends: - - libgfortran5 16.1.0 h32cdfcc_3 + - libgfortran5 16.2.0 hdb7a957_4 constrains: - - libgfortran-ng ==16.1.0=*_3 + - libgfortran-ng ==16.2.0=*_4 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 98364 - timestamp: 1787329218526 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.1.0-h32cdfcc_3.conda - sha256: 425b6ee2fee5b8f7641f3beb4220dac1ed66fcf1eeb952caf08d188cd6db2c6b - md5: f0bb937fe5de14fbe09d012b485bb7c1 + size: 99624 + timestamp: 1787617544212 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgfortran5-16.2.0-hdb7a957_4.conda + sha256: 902719c38c7a390d305435a362dc83893754c3f933569a38347c434cd1c12540 + md5: d54390644d893d50e739b19145aae45f depends: - - libgcc >=16.1.0 + - libgcc >=16.2.0 constrains: - - libgfortran 16.1.0 + - libgfortran 16.2.0 license: GPL-3.0-only WITH GCC-exception-3.1 license_family: GPL purls: [] run_exports: {} - size: 556745 - timestamp: 1787329139151 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-ha531971_1.conda - sha256: c9f7273bbe06d1693ff3a2b6f8b49b74e2ef6cbac2cead7aae767f2f5191b7aa - md5: 70a6bcf13dc0dd00fe3fe91190d38771 + size: 554806 + timestamp: 1787617465010 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libglib-2.88.3-h89cd0c0_2.conda + sha256: 9c25def7c7f9ab98b265690c80012e917d080538875f9679b46ccd0c042e6201 + md5: 14ef48eb322e0bfb1e5fe31e047359e3 depends: - __osx >=11.0 - - pcre2 >=10.47,<10.48.0a0 - - libffi >=3.7.0,<3.8.0a0 - libintl >=0.25.1,<1.0a0 - - libiconv >=1.18,<2.0a0 - libzlib >=1.3.2,<2.0a0 + - pcre2 >=10.47,<10.48.0a0 + - libiconv >=1.18,<2.0a0 + - libffi >=3.7.0,<3.8.0a0 constrains: - glib >2.66 license: LGPL-2.1-or-later @@ -21904,8 +28071,8 @@ packages: run_exports: weak: - libglib >=2.88.3,<3.0a0 - size: 4447961 - timestamp: 1786457780347 + size: 4443052 + timestamp: 1787884141804 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libgoogle-cloud-3.8.0-ha595bda_0.conda sha256: a48050bcf3827e0fc10de5a7d251760b8b84011f3aeea23ae18b5e0ce25aff19 md5: 4f34ca73f16b37fae583ce16c48b5492 @@ -21973,9 +28140,9 @@ packages: - libgrpc >=1.82.1,<1.83.0a0 size: 4898235 timestamp: 1783587327477 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.3.1-hcda0f7c_0.conda - sha256: 67af14f8fbf9b9725890f728179d933ac35a95a6b50f37b7b568a11bfa8a4c1d - md5: 1631ca9ffe7d368850904baa1df1abf4 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libharfbuzz-14.4.0-hcda0f7c_1.conda + sha256: a13bee65e7bcbc14b228351d3d5ba00d0c17c5840c471ab67a28b8ca930456d3 + md5: 4afba4fae30b467d6c699bb685fa35ce depends: - __osx >=11.0 - cairo >=1.18.4,<2.0a0 @@ -21988,11 +28155,10 @@ packages: - libpng >=1.6.58,<1.7.0a0 - libzlib >=1.3.2,<2.0a0 license: MIT - license_family: MIT purls: [] run_exports: {} - size: 953252 - timestamp: 1786970947180 + size: 973351 + timestamp: 1788405475876 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libiconv-1.18-he4c29f2_3.conda sha256: 689a14968267f2f97c07112fca5636e7d756036b9aee969911267c20bd3eea1f md5: 17f4744c0873e9f77ac9b5cd0a27c187 @@ -22032,24 +28198,24 @@ packages: - libjpeg-turbo >=3.2.0,<4.0a0 size: 558459 timestamp: 1785896382474 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-9_hd9741b5_openblas.conda - build_number: 9 - sha256: db09e8e6a58415da1d866221cf518e53e84c6766a4500faae716cfa204f696ff - md5: ecc87ca1e25bd94a08c82904eb4e6846 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblapack-3.11.0-10_hd9741b5_openblas.conda + build_number: 10 + sha256: 09551a3022c0f8151dab85f8b89dc151a635f672c177364139c7bd019459a2b8 + md5: 35ee607ea2e9f75c699158c5f77ef9fd depends: - - libblas 3.11.0 9_h51639a9_openblas + - libblas 3.11.0 10_h51639a9_openblas constrains: - - blas 2.309 openblas - - libcblas 3.11.0 9*_openblas - - liblapacke 3.11.0 9*_openblas + - blas 2.310 openblas + - libcblas 3.11.0 10*_openblas + - liblapacke 3.11.0 10*_openblas license: BSD-3-Clause license_family: BSD purls: [] run_exports: weak: - liblapack >=3.11.0,<3.12.0a0 - size: 18144 - timestamp: 1786058899889 + size: 18183 + timestamp: 1788076996690 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/liblzma-5.8.3-h8088a28_1.conda sha256: 23d0630046a3e8b164d8f80f2b74ed2605af2e7050ab9913018056402fae4311 md5: 8ab10323068b107661a4b9a4af84f3b5 @@ -22133,13 +28299,13 @@ packages: - libntlm >=1.8,<2.0a0 size: 31099 timestamp: 1734670168822 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_he657e61_0.conda - sha256: bcf1967f12f1b1cc769dcc77b255fb1b27aaceb2f185450e9596d137bc6ede76 - md5: 89d28fb841cf16211318524fa985e384 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopenblas-0.3.34-openmp_h4f80526_1.conda + sha256: 45bda47a2fd2e3936cd6da2756f57a5b22af445a6da6cc37a753bd96949721e7 + md5: 0b5dfcfae89beafb81234b90d5d07729 depends: - __osx >=11.0 - libgfortran - - libgfortran5 >=14.3.0 + - libgfortran5 >=14.4.0 - llvm-openmp >=19.1.7 constrains: - openblas >=0.3.34,<0.3.35.0a0 @@ -22149,8 +28315,8 @@ packages: run_exports: weak: - libopenblas >=0.3.34,<1.0a0 - size: 4318474 - timestamp: 1784288246205 + size: 4315889 + timestamp: 1788055739634 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libopentelemetry-cpp-1.27.0-h46c1d2a_1.conda sha256: 9c1840af12f31643723a7ea7f6bde6a3a394783ced6aa65b75a9fc3ecb84f39f md5: a6c2fc0c5ddf105b3d3e353c1383a492 @@ -22234,14 +28400,14 @@ packages: - libpq >=18.4,<19.0a0 size: 2626441 timestamp: 1778787920554 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h8daa630_2.conda - sha256: 782d30325e61249e3240979e0f76d9dbf67867b1f38424cfdb1abb3a0f2cfa95 - md5: 7f77d9a99dd9e79e1f5be50d6632f675 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libprotobuf-7.35.1-h391e224_3.conda + sha256: 4129c13739e30dfbab8c20594acd8c182de2008f4dfc94d54f52b556eb39050c + md5: 7666c238f885d0c7927607ebfc163f97 depends: - __osx >=12.0 - libabseil * cxx17* - libabseil >=20260526.0,<20260527.0a0 - - libcxx >=19 + - libcxx >=21 - libzlib >=1.3.2,<2.0a0 license: BSD-3-Clause license_family: BSD @@ -22249,8 +28415,8 @@ packages: run_exports: weak: - libprotobuf >=7.35.1,<7.35.2.0a0 - size: 2900719 - timestamp: 1783168180812 + size: 2877232 + timestamp: 1787657252942 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpsl-0.23.1-hdb0c161_1.conda sha256: c8c3153df39abedf3413483f672151ad70f1adb0c06c192bdf7ec432c3616b07 md5: 5d270f716a2b4bc13df9af8612071b17 @@ -22266,6 +28432,42 @@ packages: - libpsl >=0.23.1,<0.24.0a0 size: 72673 timestamp: 1786970928205 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.12.14-h4e5ec87_3_cpython.conda + build_number: 3 + sha256: 8077074cff173a979bbd32b79455ba6f1b12468528eac155e96d8550c38770f6 + md5: 7fd5ad6d9d1ae0af3ae9f039a992a148 + depends: + - __osx >=11.0 + - libcxx >=21 + license: Python-2.0 + purls: [] + run_exports: {} + size: 1741765 + timestamp: 1788407528160 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.13.15-hb350d79_103_cp313.conda + build_number: 103 + sha256: 37ab69e6bf35ff7321dae4473e34a7fa51eaa038f6f9bddef8a5c0eab8321534 + md5: f45d325d3a8739b81d47a8288b6357e2 + depends: + - __osx >=11.0 + - libcxx >=21 + license: Python-2.0 + purls: [] + run_exports: {} + size: 1825598 + timestamp: 1788386355896 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libpython-3.14.7-h4311e70_106_cp314.conda + build_number: 106 + sha256: b239028180e1ba2f7daff4053c89e41f7c0f1a3c21bb82f6dcb09384d123ec1f + md5: 4d7a303343eff82e8b92d52c5fd3991a + depends: + - __osx >=11.0 + - libcxx >=20 + license: Python-2.0 + purls: [] + run_exports: {} + size: 1875368 + timestamp: 1788383432953 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libraqm-0.11.0-h45af499_0.conda sha256: b110f7f9b2cec61ea793c521950414e00cd64826e18aeb4ab40369acf05c0039 md5: 46ea0eb4e71bffa35ab7070678bcb053 @@ -22413,15 +28615,15 @@ packages: - libthrift >=0.22.0,<0.22.1.0a0 size: 323017 timestamp: 1777019893083 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-h282da08_0.conda - sha256: 253153cabf9469170e02b21a6bc9aa598048e7c34966b1103af52d27d2a708a4 - md5: 6fa87106b3c041ad6d965a9411e79b94 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtiff-4.7.2-hf67920b_1.conda + sha256: 847d22a86ae28f66d3888702698254d25bb4eac3a0f64c1fabfb1842ac00be4c + md5: b6b191267455bf202af79f973690ed5d depends: - __osx >=11.0 - - lerc >=4.1.0,<5.0a0 - - libcxx >=19 + - lerc >=4.2.0,<5.0a0 + - libcxx >=21 - libdeflate >=1.25,<1.26.0a0 - - libjpeg-turbo >=3.1.4.1,<4.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 - liblzma >=5.8.3,<6.0a0 - libwebp-base >=1.6.0,<2.0a0 - libzlib >=1.3.2,<2.0a0 @@ -22431,8 +28633,8 @@ packages: run_exports: weak: - libtiff >=4.7.2,<4.8.0a0 - size: 387825 - timestamp: 1783085754081 + size: 380645 + timestamp: 1787756067271 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libtorch-2.11.0-cpu_generic_h931913c_2.conda sha256: 50677d560dc16e00a3794fa0ea3d0df6bc4ea439f97822ed610b9f5b8f477123 md5: 7d63ae5bed515c985b59a00703221874 @@ -22572,9 +28774,9 @@ packages: - libwebp-base >=1.6.0,<2.0a0 size: 294522 timestamp: 1785955350410 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_1.conda - sha256: 81f9b4fb64d977c19474d1b5616974757aaac21d55401ea105f21022b386bd28 - md5: 923bf656578743d064f352f0b56ee658 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxcb-1.17.0-hbffa61f_2.conda + sha256: f55c15b66c8ae27d8e30445193acc049b280eb51a47d6f1753bed5ac2937a217 + md5: 786c0680e77665d1938ce9cdd7cf82a7 depends: - __osx >=11.0 - pthread-stubs @@ -22586,8 +28788,8 @@ packages: run_exports: weak: - libxcb >=1.17.0,<2.0a0 - size: 324264 - timestamp: 1787077544793 + size: 324234 + timestamp: 1787885764666 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/libxml2-16-2.15.3-h5ef1a60_1.conda sha256: 2ca61d8287339c726b151fa612e83d2afa1418b89fa17694c873dc231bc9b077 md5: f86c0b8ac5c866049717b55df1049c2c @@ -22655,46 +28857,46 @@ packages: - libzlib >=1.3.2,<2.0a0 size: 47822 timestamp: 1785277049190 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-22.1.8-hc225544_1.conda - sha256: aa95fe355ec9fbf5d9816e155b9678cc98b749d3245bff56ca02f2a01239f5ac - md5: 4d317ff37f520b0d25d634cb996823cd +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvm-openmp-23.1.0-hdb3d66b_0.conda + sha256: 996d3a9de61c8ccc3fcb265938f9845f11868251f38e6db4e7190de3f9a971a2 + md5: 0affff5130a421d11d4d77ffbb00dad7 depends: - __osx >=11.0 constrains: - intel-openmp <0.0a0 - - openmp 22.1.8|22.1.8.* + - openmp 23.1.0|23.1.0.* license: Apache-2.0 WITH LLVM-exception license_family: APACHE purls: [] run_exports: strong: - - llvm-openmp >=22.1.8 - size: 287782 - timestamp: 1787293144681 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312hedd3284_0.conda - sha256: 43f574e9175d0c1de60124b8171e0a8c6412410443b64b31d0f13fe6636fcdcd - md5: fe70fa5da3de5bfa76f75a3297915aad + - llvm-openmp >=23.1.0 + size: 287808 + timestamp: 1787723323710 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py312ha6a25cf_2.conda + sha256: e64a1f0f444ce41452b3616ae93fe6d77de37fc9ee260ebbc8f94d1606e772ff + md5: b7d15a64641a9ff673837afa427e719b depends: - python - - libcxx >=19 - __osx >=11.0 + - libcxx >=21 + - libzlib >=1.3.2,<2.0a0 - python_abi 3.12.* *_cp312 - zstd >=1.5.7,<1.6.0a0 - - libzlib >=1.3.2,<2.0a0 license: BSD-2-Clause license_family: BSD purls: - pkg:pypi/llvmlite?source=hash-mapping run_exports: {} - size: 30237410 - timestamp: 1786971269156 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313h466ddcb_0.conda - sha256: e52b8a3f6c36daabf47cd242d267a2eb19bc9346bc716754c6240216855d95fc - md5: bcacaab3454869b9e80e337f18b7b6ad + size: 30495486 + timestamp: 1788013780335 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/llvmlite-0.49.0-py313ha26f9e8_2.conda + sha256: 4f9345d752eca5f2ef7d85bb635d73c3788701b675fdd77c042e6dae65546ecd + md5: 2bf7135018dc72aa6a174f33220c6937 depends: - python - __osx >=11.0 - - libcxx >=19 + - libcxx >=21 - zstd >=1.5.7,<1.6.0a0 - python_abi 3.13.* *_cp313 - libzlib >=1.3.2,<2.0a0 @@ -22703,8 +28905,8 @@ packages: purls: - pkg:pypi/llvmlite?source=hash-mapping run_exports: {} - size: 30235661 - timestamp: 1786971272878 + size: 30497778 + timestamp: 1788013778390 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/lz4-c-1.10.0-hdca3b7d_2.conda sha256: 1887867b393eb3c2b336deaffcf228574821ea1e0dcb9ef7bf6c9f59cec40f03 md5: d47f7f3481c6f2fcc4ed22802f61c6dd @@ -22860,9 +29062,9 @@ packages: run_exports: {} size: 8776291 timestamp: 1785211103855 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h169892a_0.conda - sha256: a9774664adea222e4165efddcd902641c03c7d08fda3a83a5b0885e675ead309 - md5: 2845c3a1d0d8da1db92aba8323892475 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpc-1.4.0-h071a35a_1.conda + sha256: 6238c857d6b6e575bcf26c79367f2faa22573a79ca67ee7f69694634fd865f5e + md5: 9d932443c0f21214dfa9821dc18881e1 depends: - __osx >=11.0 - gmp >=6.3.0,<7.0a0 @@ -22873,8 +29075,8 @@ packages: run_exports: weak: - mpc >=1.4.0,<2.0a0 - size: 86181 - timestamp: 1774472395307 + size: 85436 + timestamp: 1787668129803 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/mpfr-4.2.2-h72846b0_1.conda sha256: 6a86fe9c09d708d71508c601dec53fb7a4fbfb23e6f57a590ef832afdca738c4 md5: 6c990c07502330c3876dfc67d7bb6917 @@ -22889,54 +29091,51 @@ packages: - mpfr >=4.2.2,<5.0a0 size: 350536 timestamp: 1787236978744 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py312h3093aea_1.conda - sha256: 1ace9b344734fda6d8c84d02c3efbf106fe68a90b6dfdb49cd46009f58e831ee - md5: bcab4615e2f53affe6b34fc8887b3f12 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py312h67ba313_1.conda + sha256: 9e8d383be61ca48e6cbec4107974b7d83553f61a483932a447a2b9800580ece0 + md5: 89b798fdac3ee7f0c25a9335eb112e7c depends: - python - __osx >=11.0 - - python 3.12.* *_cpython - - libcxx >=19 + - libcxx >=21 - python_abi 3.12.* *_cp312 license: Apache-2.0 license_family: APACHE purls: - pkg:pypi/msgpack?source=hash-mapping run_exports: {} - size: 104400 - timestamp: 1782460860576 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py313h2af2deb_1.conda - sha256: b3a134697c01b05906e23c5ba94ffad6b2647d20a5126f0fe1e1a973dd7f627a - md5: f4aec3b27ac208543c6f19a9a783caee + size: 100816 + timestamp: 1788170260307 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py313hcb059c8_1.conda + sha256: 01fdf23496ec867e1d4e453ae5b0383ccd90ee809228f15877bc3363700be322 + md5: 894408297b8985bb457a0d94a69d4e8e depends: - python - __osx >=11.0 - - python 3.13.* *_cp313 - - libcxx >=19 + - libcxx >=21 - python_abi 3.13.* *_cp313 license: Apache-2.0 license_family: APACHE purls: - pkg:pypi/msgpack?source=hash-mapping run_exports: {} - size: 104951 - timestamp: 1782460888910 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.1-py314hf8a3a22_1.conda - sha256: a6f59e73e012318028ebe905eb7843f4a43c5c11205078b932cbb2d55b98f27a - md5: 437187ee6b84e1cb787b8b8194478174 + size: 100973 + timestamp: 1788170259007 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/msgpack-python-1.2.2-py314hb1acb19_1.conda + sha256: 57fee7c12908d12d8a3cb3edf1821c537372c16b4393bef4251cf2decbea514f + md5: 45ff18a993620601cb231a824a8660c7 depends: - python - - libcxx >=19 + - libcxx >=21 - __osx >=11.0 - - python 3.14.* *_cp314 - python_abi 3.14.* *_cp314 license: Apache-2.0 license_family: APACHE purls: - - pkg:pypi/msgpack?source=hash-mapping + - pkg:pypi/msgpack?source=compressed-mapping run_exports: {} - size: 105734 - timestamp: 1782460899732 + size: 101650 + timestamp: 1788170257946 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/multidict-6.7.1-py312h43af8aa_0.conda sha256: d7f2c4137271b158a452d02a5a3c4ceade8e8e75352fc90a4360f4a7eda9be9f md5: 8094abe00f22955a9396d91c690f36e8 @@ -23058,6 +29257,7 @@ packages: constrains: - __osx >=11.0 license: MIT + license_family: MIT purls: - pkg:pypi/nh3?source=compressed-mapping run_exports: {} @@ -23200,38 +29400,38 @@ packages: run_exports: {} size: 6136453 timestamp: 1787145524642 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312ha003a3f_0.conda - sha256: 4d3691e7657703979c3b55bcc8d69639ccb7b75f15ebd6a32c74411592e8c0f7 - md5: 5a583eb529f07aa541a8c8bc40d6dbc4 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py312hff34920_1.conda + sha256: 4364ac78aa64779a6e60db322624fef5e6651f438c3643188354ee9183d92112 + md5: 70d3c98af4ea01c4f3db870121d41804 depends: - python - - libcxx >=19 + - libcxx >=21 - __osx >=11.0 - - libcblas >=3.9.0,<4.0a0 - liblapack >=3.9.0,<4.0a0 - python_abi 3.12.* *_cp312 + - libcblas >=3.9.0,<4.0a0 - libblas >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/numpy?source=hash-mapping + - pkg:pypi/numpy?source=compressed-mapping run_exports: weak: - numpy >=1.25,<3 - size: 7000429 - timestamp: 1786330628131 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313hce9b930_0.conda - sha256: e52c4d3d5fa9700fd656df390b90595e508672296482774e0fd43cf4351f5ad9 - md5: be91cc8496c82c94663f30fd1bca734b + size: 7098557 + timestamp: 1788129265394 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py313h24c19cf_1.conda + sha256: c911de9448f8ef598b08eae4a7307c3b1da74fd2a0884f499ab44fe0a80489ea + md5: a7a53af8db89a9e807f8c105aa3f47ce depends: - python - __osx >=11.0 - - libcxx >=19 + - libcxx >=21 - libcblas >=3.9.0,<4.0a0 - - python_abi 3.13.* *_cp313 - libblas >=3.9.0,<4.0a0 + - python_abi 3.13.* *_cp313 - liblapack >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 @@ -23242,30 +29442,30 @@ packages: run_exports: weak: - numpy >=1.25,<3 - size: 7088694 - timestamp: 1786330629373 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py314hb79c6fa_0.conda - sha256: e70532da227635af2338676036c4a6b6acf8863e4dc9fc2cc55d68bd74e2f1f5 - md5: d050d2d7aac4d90c0dccf2b5829e2a7a + size: 7186739 + timestamp: 1788129264959 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/numpy-2.5.2-py314he06036b_1.conda + sha256: 372dfde32c064cfcc9e2bd73956d8229053794697c3e875a9bcb916e5163d66e + md5: 07f5745d2ec9349b1401e3891240c64f depends: - python + - libcxx >=21 - __osx >=11.0 - - libcxx >=19 + - liblapack >=3.9.0,<4.0a0 - python_abi 3.14.* *_cp314 - - libblas >=3.9.0,<4.0a0 - libcblas >=3.9.0,<4.0a0 - - liblapack >=3.9.0,<4.0a0 + - libblas >=3.9.0,<4.0a0 constrains: - numpy-base <0a0 license: BSD-3-Clause license_family: BSD purls: - - pkg:pypi/numpy?source=hash-mapping + - pkg:pypi/numpy?source=compressed-mapping run_exports: weak: - numpy >=1.25,<3 - size: 7154942 - timestamp: 1786330664173 + size: 7257323 + timestamp: 1788129265176 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/ocl_icd_wrapper_apple-1.0.0-h27ca646_0.tar.bz2 sha256: dd04e58c813d46c41f65561f92922d25053d2049a10759e679e26f1c785678e7 md5: 9104716a5fb54f62431752dc863cd909 @@ -23304,23 +29504,22 @@ packages: run_exports: {} size: 55910 timestamp: 1773845156357 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-hd9e9057_0.conda - sha256: 60aca8b9f94d06b852b296c276b3cf0efba5a6eb9f25feb8708570d3a74f00e4 - md5: 4b5d3a91320976eec71678fad1e3569b +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openjpeg-2.5.4-h4d1e80c_2.conda + sha256: e71bd04b5d0e39f39a3c039d021d3b76cd65bee3032e7f859ab7082f0ace8be5 + md5: 487d92910109a711fdb77631bf1aabf0 depends: - __osx >=11.0 - - libcxx >=19 - - libpng >=1.6.55,<1.7.0a0 - - libtiff >=4.7.1,<4.8.0a0 - - libzlib >=1.3.1,<2.0a0 + - libcxx >=21 + - libtiff >=4.7.2,<4.8.0a0 + - libzlib >=1.3.2,<2.0a0 + - libpng >=1.6.58,<1.7.0a0 license: BSD-2-Clause - license_family: BSD purls: [] run_exports: weak: - openjpeg >=2.5.4,<3.0a0 - size: 319697 - timestamp: 1772625397692 + size: 377958 + timestamp: 1788425205328 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/openldap-2.6.13-hf7f56bc_0.conda sha256: 4a7b691a5b2241ee10f59a9e51f68be4cf1e4294829cebb40d198139a561e780 md5: 7940b03e5c1e85b0c8b8a74f3011783f @@ -23378,9 +29577,29 @@ packages: run_exports: {} size: 11257395 timestamp: 1787176078152 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.3-hd24854e_1.conda - sha256: 66be2283b5b37dcda1332b5e74c1782a8cb14fd2e62e0d38017c2d35bf73c119 - md5: 65d1906712b85d1679263c518d011b5b +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openmm-8.6.0-py314haaff43c_0_khronos.conda + sha256: 6a38904e858ea63cf20ee4e1cb4fdcc6274037f095f31893225a1b7a52d73cda + md5: f40846827da8925445e28385acec67f0 + depends: + - __osx >=11.0 + - khronos-opencl-icd-loader >=2024.10.24 + - libcxx >=21 + - numpy >=1.25,<3 + - ocl_icd_wrapper_apple + - python >=3.14,<3.15.0a0 + - python >=3.14,<3.15.0a0 *_cp314 + - python_abi 3.14.* *_cp314 + - scipy + license: LGPL-3.0-or-later + license_family: LGPL + purls: + - pkg:pypi/openmm?source=hash-mapping + run_exports: {} + size: 11333966 + timestamp: 1787176196310 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/openssl-3.6.4-h55eecbc_0.conda + sha256: f23239eacd75c4c50705e68fae1aa3292da473e6a3a4abe2330f1e6afa680704 + md5: ae71ab40048c19a389a7dcccb86c2481 depends: - __osx >=11.0 - ca-certificates @@ -23389,9 +29608,9 @@ packages: purls: [] run_exports: weak: - - openssl >=3.6.3,<4.0a0 - size: 3109132 - timestamp: 1785913735357 + - openssl >=3.6.4,<4.0a0 + size: 3110142 + timestamp: 1787698648639 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/optree-0.20.0-py312h42f75bc_0.conda sha256: a1f60a88edfa5f2a3ffa2c5bec67cedfa756e6755337a92c1f4c763dcb8fa349 md5: 04d65ac871e52dd45194e161e8c79935 @@ -23465,6 +29684,19 @@ packages: - orc >=2.3.1,<2.3.2.0a0 size: 513679 timestamp: 1784301269750 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/packmol-21.2.1-h2760ab1_0.conda + sha256: 59f5547b90bd3f9c9be61c2ab940cdf7ad88e78bcc3c78a83ba10eef6b992789 + md5: 9ef80b059fa7c21ed154153451ad8f5f + depends: + - libgfortran + - libgfortran5 >=14.3.0 + - __osx >=11.0 + license: MIT + license_family: MIT + purls: [] + run_exports: {} + size: 699393 + timestamp: 1770939153651 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandas-3.0.5-py312h6510ced_1.conda sha256: 2cef45eb539621fb181b9682d960157a476729b61094046e44bb8ac167cf3779 md5: 49c93ebce99da3235ba5bd1a24f7153a @@ -23639,15 +29871,15 @@ packages: run_exports: {} size: 14402418 timestamp: 1784821943837 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.10.2-hce30654_0.conda - sha256: 086c2d905c861de43e8fefe128f68ca94ea9b9e8a476c310f9b2f12ffd713827 - md5: d17619f554a5892162869bec6f97a0c4 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pandoc-3.11-hce30654_0.conda + sha256: 1520d26e93867d62aa105d6f50e279c446d4bcd79f8db8d5b6a8442b148e8389 + md5: a2f9df29541bc9c9ec08950fcedfea84 license: GPL-2.0-or-later license_family: GPL purls: [] run_exports: {} - size: 27215826 - timestamp: 1786704617167 + size: 27272532 + timestamp: 1788174687475 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/parmed-4.3.1-py312hc8151c1_1.conda sha256: 172465d002fee535edaa3098b1acb9ecc3c2338c25d35ea1810b495dd15303be md5: 41c4cbb81e392b58ae9df975db5b09b3 @@ -23708,78 +29940,75 @@ packages: - perl >=5.32.1,<6.0a0 *_perl5 size: 14439531 timestamp: 1703311335652 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312h4e908a4_0.conda - sha256: 0867f0996be43d59afd9abf20a8374c2b33da88fe7a0c42fc98921b73a946426 - md5: 8c6be4560fc7cded72c7d17ddbe9cea4 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py312hf9dc30a_1.conda + sha256: 9e5feb8a103e24537914d07144b58915916eeedf9eac88216a121d67927b8467 + md5: 198795494b96c4a8cecd06297d0f12f9 depends: - python - - python 3.12.* *_cpython - __osx >=11.0 - - libxcb >=1.17.0,<2.0a0 - - libfreetype >=2.14.3 - - libfreetype6 >=2.14.3 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - lcms2 >=2.19.1,<3.0a0 - - libtiff >=4.7.1,<4.8.0a0 - - tk >=8.6.13,<8.7.0a0 + - libtiff >=4.7.2,<4.8.0a0 - zlib-ng >=2.3.3,<2.4.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 + - tk >=8.6.13,<8.7.0a0 - libwebp-base >=1.6.0,<2.0a0 - openjpeg >=2.5.4,<3.0a0 + - libxcb >=1.17.0,<2.0a0 - python_abi 3.12.* *_cp312 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 license: HPND purls: - pkg:pypi/pillow?source=hash-mapping run_exports: {} - size: 977597 - timestamp: 1782912213683 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h45e5a15_0.conda - sha256: 98bd4dd560714b500ab2056664beae514993a861364dffc941bd661ab086f726 - md5: da5b19ecf11bee5d980d5f793a80feec + size: 983667 + timestamp: 1788263942967 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py313h4ede67f_1.conda + sha256: 710674c52326d75ede2fd4216a3f8a52d1eda497096e7943b3fecbaf0726e5d9 + md5: a4dc47ad6d2b5da83bea3b8dbd1ef008 depends: - python - __osx >=11.0 - - python 3.13.* *_cp313 - - tk >=8.6.13,<8.7.0a0 - - libfreetype >=2.14.3 - - libfreetype6 >=2.14.3 - python_abi 3.13.* *_cp313 - - lcms2 >=2.19.1,<3.0a0 - libwebp-base >=1.6.0,<2.0a0 - zlib-ng >=2.3.3,<2.4.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 + - libtiff >=4.7.2,<4.8.0a0 - openjpeg >=2.5.4,<3.0a0 - libxcb >=1.17.0,<2.0a0 - - libtiff >=4.7.1,<4.8.0a0 - - libjpeg-turbo >=3.1.4.1,<4.0a0 + - lcms2 >=2.19.1,<3.0a0 + - tk >=8.6.13,<8.7.0a0 + - libjpeg-turbo >=3.2.0,<4.0a0 license: HPND purls: - - pkg:pypi/pillow?source=hash-mapping + - pkg:pypi/pillow?source=compressed-mapping run_exports: {} - size: 990406 - timestamp: 1782912213683 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py314hab283cf_0.conda - sha256: dd7303ea135116cc1182c109825459a9eeb77d244d3899f03dd8d83a8db956f9 - md5: 4f25498ea1962ab24097fed8700e91ae + size: 996575 + timestamp: 1788263942967 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pillow-12.3.0-py314h709c99d_1.conda + sha256: e5736e5703173f9004dc6b78c76b6d527c1653824aaf082253133e2fab456069 + md5: 2f06423e973dc733ace3bdba1294c06e depends: - python - - python 3.14.* *_cp314 - __osx >=11.0 - zlib-ng >=2.3.3,<2.4.0a0 - - openjpeg >=2.5.4,<3.0a0 + - tk >=8.6.13,<8.7.0a0 + - python_abi 3.14.* *_cp314 + - libjpeg-turbo >=3.2.0,<4.0a0 + - libtiff >=4.7.2,<4.8.0a0 + - libwebp-base >=1.6.0,<2.0a0 + - libxcb >=1.17.0,<2.0a0 - libfreetype >=2.14.3 - libfreetype6 >=2.14.3 - - libxcb >=1.17.0,<2.0a0 - - libtiff >=4.7.1,<4.8.0a0 - - libjpeg-turbo >=3.1.4.1,<4.0a0 - - libwebp-base >=1.6.0,<2.0a0 - - python_abi 3.14.* *_cp314 - - tk >=8.6.13,<8.7.0a0 + - openjpeg >=2.5.4,<3.0a0 - lcms2 >=2.19.1,<3.0a0 license: HPND purls: - pkg:pypi/pillow?source=hash-mapping run_exports: {} - size: 1019767 - timestamp: 1782912213683 + size: 1025604 + timestamp: 1788263942967 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pixman-0.46.4-h784d473_3.conda sha256: 4779cd57231ce2e96fac643fcbdd4a6f51a57986264545445574e9c4acf526d3 md5: 9a99c0b60efe41c194d01c182d000733 @@ -23901,56 +30130,59 @@ packages: run_exports: {} size: 477835 timestamp: 1781356324468 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_1.conda - sha256: fe050c31fff80df0f6f564c45f70372a9251296be0889eb9f1e919c4bc6c1d26 - md5: 3be42c7b6b84eab3f78510a705645f2d +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py312hbd136b4_2.conda + sha256: 5980a362a3939cf4b7ed883d4dd079442368a6eb966d0f6a93b12ac6d4c6d579 + md5: 01ae68ef8b9600e5b1ac6a96f14ebe13 depends: - python - __osx >=11.0 - python_abi 3.12.* *_cp312 license: BSD-3-Clause + license_family: BSD purls: - - pkg:pypi/psutil?source=compressed-mapping + - pkg:pypi/psutil?source=hash-mapping run_exports: {} - size: 236340 - timestamp: 1787417425611 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_1.conda - sha256: 8edd5a45a167125bb27d89f795f3cc611e8e5a4c594fdb7d2b768529b73b6024 - md5: 5bf6882bf326301c304933e8cb625fb6 + size: 236334 + timestamp: 1788190061961 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py313h2f871a8_2.conda + sha256: 176ed7c0abe2d47f9e1b563296b3512312939be05ef4d2541439dc94bfe8a01b + md5: 2ac0d396b6b0852133b5792da8d6325c depends: - python - __osx >=11.0 - python_abi 3.13.* *_cp313 license: BSD-3-Clause + license_family: BSD purls: - pkg:pypi/psutil?source=compressed-mapping run_exports: {} - size: 239806 - timestamp: 1787417423592 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py314hd98292b_1.conda - sha256: 1cb01e783a9bcc350ecc1d80cbd207c0b0e1f60dc0db6ded8650e318796ba4bf - md5: bea6a028c9205ea3789bb38409cbfe43 + size: 239792 + timestamp: 1788190053472 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/psutil-7.2.2-py314hd98292b_2.conda + sha256: bb324f466a5df891a7f49c86b34a3b57dc2b550fdff00be10bfb162350c43ba5 + md5: 84d4b47c92ccfdfd6434146b27222be1 depends: - python - __osx >=11.0 - python_abi 3.14.* *_cp314 license: BSD-3-Clause + license_family: BSD purls: - - pkg:pypi/psutil?source=compressed-mapping + - pkg:pypi/psutil?source=hash-mapping run_exports: {} - size: 242631 - timestamp: 1787417424394 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-h84a0fba_1003.conda - sha256: 1c2338b9b0486af86883b9593d2f3e2845bbf216ea453dfe5d9a228e8dbe4057 - md5: d4852e6054b74645cf49ca10f6349191 + size: 242750 + timestamp: 1788190047444 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pthread-stubs-0.4-hb001647_1004.conda + sha256: 3f79452dbda3febaf7053486e4844fa945accf4d74eac4169e2c4d5dc5e4dd0b + md5: f0833c4a0b68798f50935dd83384c705 depends: - __osx >=11.0 license: MIT license_family: MIT purls: [] run_exports: {} - size: 9238 - timestamp: 1786068031100 + size: 9662 + timestamp: 1788382422327 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyarrow-25.0.0-py312h1f38498_0.conda sha256: 6dc62ae41f925b968e8e5c9879f77dee3db89fdb94f6ba49f884f0ad2bb945e6 md5: e936d3c2f56d36ded597eeea76aeed23 @@ -24065,9 +30297,9 @@ packages: run_exports: {} size: 4030783 timestamp: 1784258302127 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312hfd57c5c_0.conda - sha256: 89d38c4755f8d66fc7f565894d37042927e2b14b270674079559d07e4050447a - md5: 5dadbcf8cd7613939099d5c2880ba11d +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py312h1673e60_1.conda + sha256: 6a35d524205063b6c65abe35ded9dec944ed1f647d11b36408816cd1bd859e07 + md5: f87898a47d86db9955b9f5e84b0abeb9 depends: - __osx >=11.0 - cairo >=1.18.4,<2.0a0 @@ -24076,17 +30308,16 @@ packages: - libfreetype6 >=2.14.3 - libzlib >=1.3.2,<2.0a0 - python >=3.12,<3.13.0a0 - - python >=3.12,<3.13.0a0 *_cpython - python_abi 3.12.* *_cp312 license: LGPL-2.1-only OR MPL-1.1 purls: - pkg:pypi/pycairo?source=compressed-mapping run_exports: {} - size: 106540 - timestamp: 1786389196071 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313hb909e90_0.conda - sha256: 88ac600509158b372ab6aed27589692f937a3450ad4105607f9c9fadb309d841 - md5: 429f088da84b0978bfc17755c1fa6e3b + size: 105717 + timestamp: 1788362006515 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py313h237c01f_1.conda + sha256: fadc83eac139ef7528884d57cbf89e17fdfca3e4c12704c23c45d91ef938b8d3 + md5: fc9edffd537821bf1a274580d05aeb8d depends: - __osx >=11.0 - cairo >=1.18.4,<2.0a0 @@ -24095,17 +30326,16 @@ packages: - libfreetype6 >=2.14.3 - libzlib >=1.3.2,<2.0a0 - python >=3.13,<3.14.0a0 - - python >=3.13,<3.14.0a0 *_cp313 - python_abi 3.13.* *_cp313 license: LGPL-2.1-only OR MPL-1.1 purls: - pkg:pypi/pycairo?source=hash-mapping run_exports: {} - size: 106218 - timestamp: 1786388950162 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py314h239c848_0.conda - sha256: 30fb54851deea97a8a5c0149225a80e7b2442bf207ae70fcc0b614f1da0edd25 - md5: e986b1af0c4e11c28a71ecc974a337b4 + size: 105270 + timestamp: 1788362007275 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pycairo-1.29.1-py314h042460f_1.conda + sha256: 8c5af43eef028cf4dbbf81432b14c4e9a95f7876e64d7cef6d1d9d6698f825fb + md5: 0df88acc25322e5acaf218d56f14bc0f depends: - __osx >=11.0 - cairo >=1.18.4,<2.0a0 @@ -24114,21 +30344,19 @@ packages: - libfreetype6 >=2.14.3 - libzlib >=1.3.2,<2.0a0 - python >=3.14,<3.15.0a0 - - python >=3.14,<3.15.0a0 *_cp314 - python_abi 3.14.* *_cp314 license: LGPL-2.1-only OR MPL-1.1 purls: - - pkg:pypi/pycairo?source=compressed-mapping + - pkg:pypi/pycairo?source=hash-mapping run_exports: {} - size: 106581 - timestamp: 1786389507460 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py312hb9d4441_0.conda - sha256: 480b10f3197270a98c2b564670ca6e201bc57b5005e9d58fd0d232338fd33ad7 - md5: e38d54c5e4318faa79f71b713b059566 + size: 105336 + timestamp: 1788362012322 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py312ha80e978_1.conda + sha256: 163f39e693308274183c71e4fa77b64d2681074a9eca943c2c6b895364feba97 + md5: b19e8b0418e8d557ed03a7c6d8a0f266 depends: - python - typing-extensions >=4.6.0,!=4.7.0 - - python 3.12.* *_cpython - __osx >=11.0 - python_abi 3.12.* *_cp312 constrains: @@ -24138,15 +30366,14 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1720774 - timestamp: 1778084314791 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py313h212e517_0.conda - sha256: 5bcc20f2c21d8a20d8f2821caf31d8c0ef2fa3bcdaf7a9bdce62e37be819f1d7 - md5: 32bb0d4dbb1be2064c06248a1190aa96 + size: 1689836 + timestamp: 1787928984042 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py313h680bcb3_1.conda + sha256: 475c4d1896024dbb856ff9d58b8725cb5082db32e84dbe9f2851b891ddf69c95 + md5: 1faebbbbd03a8e59b1d9e574469cb81e depends: - python - typing-extensions >=4.6.0,!=4.7.0 - - python 3.13.* *_cp313 - __osx >=11.0 - python_abi 3.13.* *_cp313 constrains: @@ -24156,16 +30383,15 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1720475 - timestamp: 1778084300413 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.4-py314h54f3292_0.conda - sha256: c034a7cc16f279c260d3456fcfc625838495a7f9f55aa79408a629a427769bb2 - md5: 16314d88257820013e698381af19153f + size: 1689376 + timestamp: 1787928984245 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/pydantic-core-2.46.5-py314hc05cd11_1.conda + sha256: 60a639a7bd3cde997574e0f41af74c76fe37056c42b94fe1bf61a4e1b376942b + md5: 586050b385a407a449fd7e5e4a5c8fef depends: - python - typing-extensions >=4.6.0,!=4.7.0 - __osx >=11.0 - - python 3.14.* *_cp314 - python_abi 3.14.* *_cp314 constrains: - __osx >=11.0 @@ -24174,8 +30400,8 @@ packages: purls: - pkg:pypi/pydantic-core?source=hash-mapping run_exports: {} - size: 1722694 - timestamp: 1778084354332 + size: 1691220 + timestamp: 1787928985509 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/pyobjc-core-12.2.2-py312hb3d15f4_0.conda sha256: 9cca32cfd35320a2744ad9d4eff1a767e2f8f8d43ecaabbe9a55d803fa68bca7 md5: c62ffd3ef5d459a0b63c863c50fb55c6 @@ -24272,19 +30498,21 @@ packages: run_exports: {} size: 382991 timestamp: 1786682078806 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd1323d7_0_cpython.conda - sha256: e49baab119eaf6b37cd3fec27dd6b3a6fad10b67ac79842145fd15a340f2c3ba - md5: f68540325a8a1385c22938a01e851355 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.12.14-hd05a0c4_3_cpython.conda + build_number: 3 + sha256: fee8a2dd8a6ee98d430625d4c0f705e86c1154b1eeae5e10004c3c4d7d536eba + md5: 287a1be640df74bd3e2b9d76b2a7b300 depends: - __osx >=11.0 - bzip2 >=1.0.8,<2.0a0 - libexpat >=2.8.1,<3.0a0 - libffi >=3.7.0,<3.8.0a0 - liblzma >=5.8.3,<6.0a0 + - libpython 3.12.14 h4e5ec87_3_cpython - libsqlite >=3.53.4,<4.0a0 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 - tzdata @@ -24297,12 +30525,12 @@ packages: - python_abi 3.12.* *_cp312 noarch: - python - size: 13409190 - timestamp: 1787352325281 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hf1cfe1e_101_cp313.conda - build_number: 101 - sha256: 5d581f5236760dfd35b516cc4268b06d6d05cd6f96720083ec0c8a9300218270 - md5: d63c64caf641d0767f776336134a88a5 + size: 11705033 + timestamp: 1788407558326 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.13.15-hb59dee6_103_cp313.conda + build_number: 103 + sha256: a7da2b4f09ca2e5bf0fa8137bd614c6fc222b6ebef55ef09f1559dfbb8265c00 + md5: 4745cefb2d63de33e85b73cbae7ff9d2 depends: - __osx >=11.0 - bzip2 >=1.0.8,<2.0a0 @@ -24310,10 +30538,11 @@ packages: - libffi >=3.7.0,<3.8.0a0 - liblzma >=5.8.3,<6.0a0 - libmpdec >=4.0.0,<5.0a0 + - libpython 3.13.15 hb350d79_103_cp313 - libsqlite >=3.53.4,<4.0a0 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - python_abi 3.13.* *_cp313 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 @@ -24325,13 +30554,13 @@ packages: - python_abi 3.13.* *_cp313 noarch: - python - size: 17119404 - timestamp: 1786367447230 + size: 11877537 + timestamp: 1788386386712 python_site_packages_path: lib/python3.13/site-packages -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.7-hf4d206d_100_cp314.conda - build_number: 100 - sha256: 2f07838e44942236471d84e2a99b603badde96e58f86cf78c38488d4da64353a - md5: 47bd7a90ff0aef0717323a94ba3a04a0 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-3.14.7-h0ae1c2c_106_cp314.conda + build_number: 106 + sha256: 5ffc8349ca089ec5ac39ad36a095323ad177ebe05cbfc690c1e135560cfd68b7 + md5: 5fd37c78250b4f57c2bcf9ad2e54beb1 depends: - __osx >=11.0 - bzip2 >=1.0.8,<2.0a0 @@ -24339,10 +30568,11 @@ packages: - libffi >=3.7.0,<3.8.0a0 - liblzma >=5.8.3,<6.0a0 - libmpdec >=4.0.0,<5.0a0 + - libpython 3.14.7 h4311e70_106_cp314 - libsqlite >=3.53.4,<4.0a0 - libzlib >=1.3.2,<2.0a0 - ncurses >=6.6,<7.0a0 - - openssl >=3.5.7,<4.0a0 + - openssl >=3.5.8,<4.0a0 - python_abi 3.14.* *_cp314 - readline >=8.3,<9.0a0 - tk >=8.6.13,<8.7.0a0 @@ -24355,8 +30585,8 @@ packages: - python_abi 3.14.* *_cp314 noarch: - python - size: 14159560 - timestamp: 1787154022633 + size: 12223441 + timestamp: 1788383470498 python_site_packages_path: lib/python3.14/site-packages - conda: https://conda.anaconda.org/conda-forge/osx-arm64/python-symengine-0.14.1-py312h073437d_2.conda sha256: 504f3440f568700fcec3b47838fd8e90428ff7a64bc6ec3646bb4509b9a951c7 @@ -24863,6 +31093,37 @@ packages: run_exports: {} size: 18936671 timestamp: 1785668846899 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py313h4a08176_0.conda + sha256: a06ac28178b88df7974299cf2ba3eea5fb55b565dbe4f6b2bbc60e89dd206188 + md5: 898e599c7692ea361c0fa935bef75e0b + depends: + - __osx >=11.0 + - cairo >=1.18.4,<2.0a0 + - libboost >=1.90.0,<1.91.0a0 + - libboost-python >=1.90.0,<1.91.0a0 + - libcxx >=19 + - libexpat >=2.8.1,<3.0a0 + - libfreetype >=2.14.3 + - libfreetype6 >=2.14.3 + - libpq >=18.4,<19.0a0 + - librdkit 2026.03.5 h1c27d2d_0 + - matplotlib-base + - numpy >=1.25,<3 + - pandas + - pillow + - pycairo + - python >=3.13,<3.14.0a0 + - python >=3.13,<3.14.0a0 *_cp313 + - python_abi 3.13.* *_cp313 + - reportlab + - sqlalchemy + license: BSD-3-Clause + license_family: BSD + purls: + - pkg:pypi/rdkit?source=hash-mapping + run_exports: {} + size: 18981191 + timestamp: 1785668400668 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/rdkit-2026.03.5-py314h9c05097_0.conda sha256: 15d0c9f46fb141425d220954b33d5d4bc59756574d9b8d353ea5d8c883d4b862 md5: 380464b01c70a88be605bee286498e12 @@ -24922,9 +31183,9 @@ packages: - readline >=8.3,<9.0a0 size: 314395 timestamp: 1787033878899 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_0.conda - sha256: 25b50bd7c4a12be2f4138bd1b4a03df5eaff6edeb6feec57b7f845786a1a160a - md5: 41fb781fffe035d95a7ac806c4b93b7f +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py312ha80e978_1.conda + sha256: bc0af7e4b271de993b9acf21891cdab883459861a05b8a5e941c7ad335c10e4c + md5: b5c639c6091a5efa4cecdd2b02d02dfd depends: - python - __osx >=11.0 @@ -24936,11 +31197,11 @@ packages: purls: - pkg:pypi/rpds-py?source=compressed-mapping run_exports: {} - size: 285816 - timestamp: 1787344316956 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_0.conda - sha256: 822609c9aae2655ecbe351c501c3a2cf433f2c3c41715e4afff2a7e3f207c9cd - md5: d608c370de23df640a215f14967e7d1d + size: 285818 + timestamp: 1788228343588 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py313h680bcb3_1.conda + sha256: b26acb3ddaecc8816642da127687039db96589a5ac2580fa6dca738953c88caa + md5: 8792dc9d79421f8e7e11fb5ffdde37f4 depends: - python - __osx >=11.0 @@ -24952,11 +31213,11 @@ packages: purls: - pkg:pypi/rpds-py?source=compressed-mapping run_exports: {} - size: 285798 - timestamp: 1787344324339 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py314hc05cd11_0.conda - sha256: 7d4b49a7542735c63f0ef3379f83dfed1870a5d62ae4c3e357f859014fb1fcaf - md5: aa2a7e9c0ab5322b9bd6e75a384b48a1 + size: 285799 + timestamp: 1788228348121 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/rpds-py-2026.6.3-py314hc05cd11_1.conda + sha256: ef315d47f49d3eb90bb3f895390787e5a6156715ca7469c4de9a19001dac22fd + md5: 96217877b99dafb099c933e5b900caf5 depends: - python - __osx >=11.0 @@ -24966,14 +31227,14 @@ packages: license: MIT license_family: MIT purls: - - pkg:pypi/rpds-py?source=hash-mapping + - pkg:pypi/rpds-py?source=compressed-mapping run_exports: {} - size: 284937 - timestamp: 1787344325551 -- conda: https://conda.anaconda.org/conda-forge/osx-arm64/ruff-0.16.4-h20cfa0c_0.conda + size: 285043 + timestamp: 1788228353742 +- conda: https://conda.anaconda.org/conda-forge/osx-arm64/ruff-0.16.5-h4e39fff_0.conda noarch: python - sha256: 9d4aacc6049819bbe59be39ff3a26a8bd8ebf5f27a9eb6683eaf008b651eb16f - md5: a28840b14fb8bbb7b81fe1fde21d7f55 + sha256: 7770d275e7bab61c9f33dd646551975e546c8df5fa215691133e13207814f535 + md5: c736cce00267b24375ea10abbe2fedc7 depends: - python - __osx >=11.0 @@ -24984,8 +31245,8 @@ packages: purls: - pkg:pypi/ruff?source=compressed-mapping run_exports: {} - size: 8202144 - timestamp: 1787258082982 + size: 8177581 + timestamp: 1787865392183 - conda: https://conda.anaconda.org/conda-forge/osx-arm64/s2n-1.7.5-h1b28cb6_1.conda sha256: 47ec36bdd05117c974853a8dbaa9d89605a5f70b592d47c7d198b20252ddf1f4 md5: 94b3b302cd6c07c5ec68648b25c8c525 @@ -25661,6 +31922,16 @@ packages: version: 6.0.12.20260815 sha256: 6f332212b7e191f3afd5016a713c510b6340593b7ebec573c7d5d20aa5386d3b requires_python: '>=3.10' +- pypi: https://files.pythonhosted.org/packages/0a/20/e022dbc6b4753a9bc9fc5fb28a27163430c1731b9913997f6544c1b2518c/lxml-6.1.3-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl + name: lxml + version: 6.1.3 + sha256: 909f4e927bb051f7740d6367285fc60cdcfdaf0258c2dba4ff5ba7eadadc250c + requires_dist: + - cssselect>=0.7 ; extra == 'cssselect' + - html5lib ; extra == 'html5' + - beautifulsoup4 ; extra == 'htmlsoup' + - lxml-html-clean ; extra == 'html-clean' + requires_python: '>=3.8' - pypi: https://files.pythonhosted.org/packages/12/11/263ced30149fbede00614a11f01de792842d3636b5a9e3abfee34e764a0e/scipy_stubs-1.18.1.0-py3-none-any.whl name: scipy-stubs version: 1.18.1.0 @@ -25674,16 +31945,11 @@ packages: version: 0.15.0 sha256: 71599e011ac880e8e45d46047d714871894c7d4ab6f25626f8d4f89da21f368d requires_python: '>=3.9' -- pypi: https://files.pythonhosted.org/packages/3d/e0/a65b64f34d556925faef2c4f14167d58c571bc15a3e1f2bba71138830562/lxml-6.1.2-cp312-cp312-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl - name: lxml - version: 6.1.2 - sha256: 04cf9e3f4ee9cab9d9ba05401bef8668840fa9620fcd4d8e85a2d2fd0b0fa960 - requires_dist: - - cssselect>=0.7 ; extra == 'cssselect' - - html5lib ; extra == 'html5' - - beautifulsoup4 ; extra == 'htmlsoup' - - lxml-html-clean ; extra == 'html-clean' - requires_python: '>=3.8' +- pypi: https://files.pythonhosted.org/packages/28/0c/d51d8463aca43aaa833fdf1f25134d6cc1b483764896decca61306ad1f6e/ast_serialize-0.9.0-cp39-abi3-macosx_11_0_arm64.whl + name: ast-serialize + version: 0.9.0 + sha256: 2223ead73b5a5399d39610cf9c4164ad0b2bf2025226626b87ae15226d93d3f7 + requires_python: '>=3.7' - pypi: https://files.pythonhosted.org/packages/3e/e6/36c2299b7a94b84fdd01220d8a777a71be5be0925bb0dbdf71c0a06a34d9/librt-0.15.0-cp313-cp313-macosx_11_0_arm64.whl name: librt version: 0.15.0 @@ -25717,6 +31983,16 @@ packages: version: 1.1.0 sha256: 1be4cccdb0f2482337c4743e60421de3a356cd97508abadd57d47403e94f5505 requires_python: '>=3.8' +- pypi: https://files.pythonhosted.org/packages/7a/f0/b0e2a33c0367e79806054f556159f0b43e6a98d7e728aea1b07028a56ee4/types_tqdm-4.70.0.20260827-py3-none-any.whl + name: types-tqdm + version: 4.70.0.20260827 + sha256: d6e02da8ec2bc11124e02d4bc84bd8b67a444f4c5decf544846897c8272c7023 + requires_dist: + - types-requests ; extra == 'all' + - types-tensorflow ; extra == 'all' + - types-requests ; extra == 'requests' + - types-tensorflow ; extra == 'tensorflow' + requires_python: '>=3.10' - pypi: https://files.pythonhosted.org/packages/85/da/d6effc4f808a842d91edc22535dc9e799d2ff6e91449168b7f47a0771f54/mypy-2.3.1-cp312-cp312-macosx_11_0_arm64.whl name: mypy version: 2.3.1 @@ -25781,15 +32057,13 @@ packages: version: 1.4.0 sha256: c3c7606c27503ad8d501270406e345ddb480a7b5f38827eafe4fa82a137f0021 requires_python: '>=3.7' -- pypi: https://files.pythonhosted.org/packages/97/92/acbd53e79df923bca3881192558a3bc73a47b8b7bd6c94b3649ae45e8094/types_tqdm-4.70.0.20260805-py3-none-any.whl - name: types-tqdm - version: 4.70.0.20260805 - sha256: c83113470a46caee2d045428554714f3c314be94eb4ed4030aaa8a8ab21b830c +- pypi: https://files.pythonhosted.org/packages/a2/24/059e78512f3613d5fa34fc917c6c9e372d874875a063e6b47b33716f2f5e/types_networkx-3.6.1.20260903-py3-none-any.whl + name: types-networkx + version: 3.6.1.20260903 + sha256: 4875cb5e87923b24347a126d23e3e66bb1f7d51d111d17312c1667b26710d9a8 requires_dist: - - types-requests ; extra == 'all' - - types-tensorflow ; extra == 'all' - - types-requests ; extra == 'requests' - - types-tensorflow ; extra == 'tensorflow' + - numpy>=1.21 ; extra == 'all' + - numpy>=1.21 ; extra == 'numpy' requires_python: '>=3.10' - pypi: https://files.pythonhosted.org/packages/a4/62/02da182e544a51a5c3ccf4b03ab79df279f9c60c5e82d5e8bec7ca26ac11/python_slugify-8.0.4-py2.py3-none-any.whl name: python-slugify @@ -25803,16 +32077,16 @@ packages: name: text-unidecode version: '1.3' sha256: 1311f10e8b895935241623731c2ba64f4c455287888b18189350b67134a822e8 -- pypi: https://files.pythonhosted.org/packages/a6/e9/6e8be8df02b35d85e2b8809f7f1cfa290bdf5882b55127a539d049482db0/ast_serialize-0.8.0-cp39-abi3-macosx_11_0_arm64.whl - name: ast-serialize - version: 0.8.0 - sha256: ddd3b61f45c132da66c5476b281891e08c1fd87fbdabe8a6973e1622efc85f06 - requires_python: '>=3.7' - pypi: https://files.pythonhosted.org/packages/a7/b9/bdbb0b648b5c2befb031f4c6f3b1dd857415e8fb492a25a3c764a6681e6c/librt-0.15.0-cp312-cp312-manylinux2014_x86_64.manylinux_2_17_x86_64.manylinux_2_28_x86_64.whl name: librt version: 0.15.0 sha256: 89cc46cfd15022e35084355478c9ac809d90b1152222706ac9a7655ec21df6fa requires_python: '>=3.9' +- pypi: https://files.pythonhosted.org/packages/aa/e2/750a0b136bb02ff8e4a17d65a3a78cd478ee50724704df8215797a226ba3/ast_serialize-0.9.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl + name: ast-serialize + version: 0.9.0 + sha256: 1514f4a39704e2e815f9fc675fc13f19f694f212086b520110840782cf3c5295 + requires_python: '>=3.7' - pypi: https://files.pythonhosted.org/packages/b1/a4/9376b38b7387a0296b1f626b966e5503578625c9673777db1b45bf70acb0/numpy_typing_compat-20260602.2.5-py3-none-any.whl name: numpy-typing-compat version: 20260602.2.5 @@ -25828,23 +32102,21 @@ packages: - msgpack>=1.1.0,<2 - typing-extensions>=4.6.0 requires_python: '>=3.8,<4.0' -- pypi: https://files.pythonhosted.org/packages/bf/32/7f77ea87fa0836daab706ed5cb7f903bb25fa26a77439011aee626af11d8/ast_serialize-0.8.0-cp39-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl - name: ast-serialize - version: 0.8.0 - sha256: 252f883290d1cdb728eb7fe1d9a7221b88af5a329aae0bc91ddee4dafb820331 - requires_python: '>=3.7' -- pypi: https://files.pythonhosted.org/packages/c2/4a/619f72e3f149b9291c1537ff3aceaecef8ed36877db13ea3698b2841663d/types_networkx-3.6.1.20260728-py3-none-any.whl - name: types-networkx - version: 3.6.1.20260728 - sha256: 0be72ff7625dbdfcd2d76ed7662de96987d0d5433b7055c320065d5b3621f9f6 - requires_dist: - - numpy>=1.20 - requires_python: '>=3.10' - pypi: https://files.pythonhosted.org/packages/d9/0f/90088510d4758e0ee475ae1fc7f96e7bccd0e31f24107567075482b2fe9e/rdkit_stubs-0.8-py3-none-any.whl name: rdkit-stubs version: '0.8' sha256: 1d58bcc604181b52713d62d5904386b1682c42b9694ddb20ceb81d3b896ccbd0 requires_python: '>=3.10' +- pypi: https://files.pythonhosted.org/packages/dd/1f/a180b57d9eeabaab77f9d5aa30356898ea749c4795596a8f66d1eb6bef2e/lxml-6.1.3-cp312-cp312-macosx_10_13_universal2.whl + name: lxml + version: 6.1.3 + sha256: 0c0710ac085a157b593c38fbcacd950f15c4afa8e2057527185875ab302752bc + requires_dist: + - cssselect>=0.7 ; extra == 'cssselect' + - html5lib ; extra == 'html5' + - beautifulsoup4 ; extra == 'htmlsoup' + - lxml-html-clean ; extra == 'html-clean' + requires_python: '>=3.8' - pypi: https://files.pythonhosted.org/packages/de/cf/862010ee800ca9c2bd0c4c0dacf0f092e5411824a09b8f97ad4be8fe250e/mypy-2.3.1-cp313-cp313-macosx_11_0_arm64.whl name: mypy version: 2.3.1 @@ -25868,16 +32140,6 @@ packages: version: 2.5.5 sha256: 3da9d35ac0db8ca648c1b543e0e801d7ca0bab9e6bfd8418fee59d5ae001727a requires_python: '>=3.6' -- pypi: https://files.pythonhosted.org/packages/ee/a4/55eb54507073089ab27743c5da2113c84f0d0b1715b33175fdd943c9652d/lxml-6.1.2-cp312-cp312-macosx_10_13_universal2.whl - name: lxml - version: 6.1.2 - sha256: 7d506bdba580ecb1a6ad2e2b5c49445e66d3e1f95894885739094393a1aad237 - requires_dist: - - cssselect>=0.7 ; extra == 'cssselect' - - html5lib ; extra == 'html5' - - beautifulsoup4 ; extra == 'htmlsoup' - - lxml-html-clean ; extra == 'html-clean' - requires_python: '>=3.8' - pypi: https://files.pythonhosted.org/packages/f1/d9/7fb5aa316bc299258e68c73ba3bddbc499654a07f151cba08f6153988714/pathspec-1.1.1-py3-none-any.whl name: pathspec version: 1.1.1 diff --git a/pixi.toml b/pixi.toml index a0943b2..d815a06 100644 --- a/pixi.toml +++ b/pixi.toml @@ -10,6 +10,8 @@ platforms = [ [tasks] test = "python -m pytest -n auto --cov=fitlib --cov-append --cov-report=xml --color=yes fitlib/_tests/" +# doesn't include examples/md-simulations.ipynb because it's not great without CUDA +test-examples = "mkdir -p .nbconvert && jupyter nbconvert --to notebook --execute --output-dir .nbconvert examples/compute-energy.ipynb examples/conformer-minimization.ipynb examples/parameter-gradients.ipynb" type-check = "python -m mypy fitlib/" make_docs = "sphinx-build -b html docs docs/_build/html" clean_docs = "rm -rf docs/_build docs/api/generated" @@ -20,8 +22,8 @@ setuptools-scm = ">=8" pip = "*" msgpack-python = "*" pydantic = "2.*" -openff-toolkit-base = "0.18.*" -openff-interchange-base = "0.5.*" +pydantic-units = "*" +openff-toolkit = "0.19.*" pytorch = "*" pyarrow = "*" datasets = "*" @@ -45,8 +47,6 @@ rdkit = "*" numpy = "*" msgpack-python = "*" nnpops = "*" -pydantic = "*" -pydantic-units = "*" [feature.openeye] channels = ["openeye"] @@ -57,6 +57,15 @@ openeye-toolkits = "*" [feature.ambertools.dependencies] ambertools = "*" +[feature.packmol.dependencies] +packmol = "*" + +[feature.examples.dependencies] +jupyter = "*" +nbconvert = "*" +nglview = "*" +smirnoff-plugins = "*" + [feature.dev.dependencies] pre-commit = "*" ruff = "*" @@ -112,7 +121,43 @@ types-PyYAML = "*" # "base" environments need something for pre-AshGC force fields, openeye is vastly easier to install base-py312 = ["py312", "openeye", "ambertools", "test", "typing"] base-py313 = ["py313", "openeye", "ambertools", "test", "typing"] -mm-py312 = ["py312", "ambertools", "mm", "test", "typing"] -mm-py313 = ["py313", "ambertools", "mm", "test", "typing"] +mm-py312 = ["py312", "openeye", "ambertools", "mm", "test", "typing"] +mm-py313 = ["py313", "openeye", "ambertools", "mm", "test", "typing"] +examples-py312 = [ + "py312", + "mm", + "openeye", + "packmol", + "examples", + "test", + "typing", +] +examples-py313 = [ + "py313", + "mm", + "openeye", + "packmol", + "examples", + "test", + "typing", +] +examples-ambertools-py312 = [ + "py312", + "mm", + "ambertools", + "openeye", + "examples", + "test", + "typing", +] +examples-ambertools-py313 = [ + "py313", + "mm", + "ambertools", + "openeye", + "examples", + "test", + "typing", +] dev = ["py312", "mm", "openeye", "test", "typing", "dev"] docs = ["py312", "docs"]