Skip to content

Actions: simstack/molecular_qm_psi4

Actions

All workflows

Actions

Loading...
Loading

Showing runs from all workflows
95 workflow runs
95 workflow runs

Filter by Workflow

⌥ + click/return to exclude

Filter by Event

⌥ + click/return to exclude

Filter by Status

⌥ + click/return to exclude

Filter by Branch

⌥ + click/return to exclude

Filter by Actor

⌥ + click/return to exclude
Merge feat/pyscf-hessian-atom-rows into main. Science image #75: Commit c07c9d6 pushed by WolfgangWenzel
9m 22s main
main
9m 22s
feat: reuse a finished PySCF optimization and assign Hessian batches … Science image #74: Commit f9a141f pushed by WolfgangWenzel
2m 28s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
2m 28s
feat: cap concurrent Hessian cloud VMs at three, including the master. Science image #73: Commit c44191e pushed by WolfgangWenzel
3m 18s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
3m 18s
Science image Science image #72: Manually run by WolfgangWenzel
5m 26s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
5m 26s
feat: Add pyscf_hessian_for_atoms_ext node and improve batch resour… Science image #71: Commit 85d3bef pushed by WolfgangWenzel
2m 58s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
2m 58s
feat: Support configurable PySCF scratch directory and enhance Hessia… Science image #70: Commit c6a1a8c pushed by WolfgangWenzel
2m 37s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
2m 37s
fix: adding missing files for frequency Science image #69: Commit 9b0b4fa pushed by WolfgangWenzel
6m 5s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
6m 5s
feat: Add entropy unit conversion, max geometry optimization iteratio… Science image #68: Commit 8812bf0 pushed by WolfgangWenzel
3m 54s feat/pyscf-hessian-atom-rows
feat/pyscf-hessian-atom-rows
3m 54s
fix: Drop snapshot.wfn.npy from successful Psi4 and PySCF jobs. Science image #67: Commit 016d1ff pushed by WolfgangWenzel
2m 22s fix/entropy-kcal-per-mol-k
fix/entropy-kcal-per-mol-k
2m 22s
fix: Count DF Hessian peak RAM before choosing that path. Science image #66: Commit 210ab9d pushed by WolfgangWenzel
3m 38s main
main
3m 38s
fix: Count DF Hessian peak RAM before choosing that path. Science image #65: Commit 210ab9d pushed by WolfgangWenzel
2m 56s fix/df-hessian-peak-memory
fix/df-hessian-peak-memory
2m 56s
feat: Store batch optimization geometries on QMResult.structures. Science image #64: Commit e81f095 pushed by WolfgangWenzel
8m 46s main
main
8m 46s
feat: Add thermo_benchmark workflow and support for DFTB integration Science image #63: Commit 912ed4e pushed by WolfgangWenzel
8m 39s main
main
8m 39s
fix: Adjust PySCF memory handling to prevent SIGKILL in memory-constr… Science image #62: Commit 9f70957 pushed by WolfgangWenzel
8m 8s main
main
8m 8s
Merge remote-tracking branch 'origin/main' Science image #61: Commit f1860a9 pushed by WolfgangWenzel
6m 25s main
main
6m 25s
fix: Loosen engine-specific optimization iteration timeouts. Science image #60: Commit 7ee5829 pushed by WolfgangWenzel
5m 54s main
main
5m 54s
chore: remove redundant blank line in pyproject.toml Science image #59: Commit 0bbdf24 pushed by WolfgangWenzel
7m 25s main
main
7m 25s
chore: update molecular-qm-psi4 to 0.5.1.dev1 and refactor imports Science image #58: Commit cf0ea49 pushed by WolfgangWenzel
6m 0s main
main
6m 0s
Merge remote-tracking branch 'origin/main' Science image #57: Commit f23f313 pushed by WolfgangWenzel
8m 13s main
main
8m 13s
Merge remote-tracking branch 'origin/main' Science image #56: Commit 3e2f5a9 pushed by WolfgangWenzel
1m 14s main
main
1m 14s
fix: Keep PySCF live logs during long Hessian and opt steps Science image #55: Commit 20ac21a pushed by WolfgangWenzel
1m 2s main
main
1m 2s
feat: Persist Cartesian forces from Psi4 gradient single-points Science image #54: Commit 80318e7 pushed by WolfgangWenzel
7m 29s main
main
7m 29s
fix: Log every PySCF optimization step to the Simstack log Science image #53: Commit 312c87e pushed by WolfgangWenzel
6m 53s main
main
6m 53s
restrict: Update Python version requirement to >=3.12,<3.13 Science image #52: Commit 7774c8b pushed by WolfgangWenzel
8m 15s main
main
8m 15s
refactor: Replace QMThermoResult with thermodynamics SimpleTable Science image #51: Commit 80c0044 pushed by WolfgangWenzel
7m 54s main
main
7m 54s