pele/pyproject.toml at main · pele-python/pele · GitHub

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[build-system]
requires = [
    "meson-python>=0.18",
    "meson>=1.3",
    "ninja",
    "numpy>=1.26",
    "cython>=3",
    "PyQt5>=5.15",  # generate forms included in the GUI extra
]
build-backend = "mesonpy"

[project]
name = "pele"
version = "0.1.2"
description = "Python energy landscape explorer: global optimization, minimization, basins of attraction"
readme = "README.rst"
license = "GPL-3.0-or-later"
license-files = ["LICENSE", "COPYING", "LICENSE-THIRD-PARTY"]
requires-python = ">=3.11"
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Programming Language :: Python :: 3.14",
]
dependencies = [
    "numpy>=1.24",
    "scipy",
    "networkx",
    "matplotlib",
    "sqlalchemy>=1.4,<2",
    "munkres",
    "pyro4",
]

[project.optional-dependencies]
test = ["pytest"]
docs = ["sphinx>=8,<9", "numpydoc>=1.8,<2", "breathe>=4.36,<5", "exhale>=0.3.7,<0.4", "shibuya>=2026.7", "cython>=3,<4"]
gui = ["pyqt5", "PyOpenGL"]
lammps = ["lammps[mpi]"]

[project.urls]
Homepage = "https://github.com/pele-python/pele"
Repository = "https://github.com/pele-python/pele"
Issues = "https://github.com/pele-python/pele/issues"

[tool.cibuildwheel]
build = "cp3{11,12,13,14}-manylinux_* cp3{11,12,13,14}-macosx_*"
build-frontend = "build"
before-all = "bash {project}/ci/build-wheel-deps.sh"
test-command = "python {project}/ci/test-wheel.py"
test-requires = ["pytest"]
environment = { CONDA_PREFIX = "/tmp/pele-wheel-deps", PKG_CONFIG_PATH = "/tmp/pele-wheel-deps/lib/pkgconfig" }
test-environment = { CONDA_PREFIX = "", LD_LIBRARY_PATH = "", DYLD_LIBRARY_PATH = "", OMP_NUM_THREADS = "1", OPENBLAS_NUM_THREADS = "1" }

[tool.cibuildwheel.config-settings]
setup-args = ["-Dnative=false", "-Dlammps=disabled", "-Dgui=enabled"]
compile-args = ["-j2"]

[tool.cibuildwheel.linux]
manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64@sha256:39df0042d5cc900b085aa25a0659368b42a0006c54c474299b785b44c1b4ff82"
environment = { CONDA_PREFIX = "/tmp/pele-wheel-deps", PKG_CONFIG_PATH = "/tmp/pele-wheel-deps/lib/pkgconfig", LD_LIBRARY_PATH = "/tmp/pele-wheel-deps/lib:$LD_LIBRARY_PATH" }

[tool.cibuildwheel.macos]
environment = { CONDA_PREFIX = "/tmp/pele-wheel-deps", PKG_CONFIG_PATH = "/tmp/pele-wheel-deps/lib/pkgconfig", MACOSX_DEPLOYMENT_TARGET = "14.0" }