© 2025-2026 PySpect
| Dependency | Optional | Group |
|---|---|---|
| ase | false | |
| braceexpand | false | |
| e3nn | false | |
| matscipy | false |
| Package | Optional | Group |
|---|---|---|
| atomate2 | true | strict-forcefields-generic |
| matcalc | true | sevennet |
| mlipx | true | sevenn |
| torch-sim-atomistic | true | sevenn |
| ninja | false |
| numpy | false |
| pandas | false |
| pyyaml | false |
| requests | false |
| scikit-learn | false |
| setuptools | false |
| torch-geometric | false |
| tqdm | false |
| cuequivariance | true | cueq12 |
| cuequivariance-ops-torch-cu12 | true | cueq12 |
| cuequivariance-ops-torch-cu13 | true | cueq13 |
| cuequivariance-torch | true | cueq12 |
| cupy-cuda12x | true | mliap12 |
| cupy-cuda13x | true | mliap13 |
| cython | true | mliap12 |
| ipython | true | test |
| openequivariance | true | oeq |
| pytest | true | test |
| pytest-cov | true | test |
| torch-sim-atomistic | true | torchsim |