© 2025-2026 PySpect
| Dependency | Optional | Group |
|---|---|---|
| ase | false | |
| configargparse | false | |
| e3nn | false | |
| gitpython | false |
| Package | Optional | Group |
|---|---|---|
| atomate2 | true | strict-forcefields-e3nn-limited |
| matbench-discovery | true | running-models |
| matcalc | true | mace |
| metatrain | true | mace |
| mlipx | true | mace |
| nvalchemi-toolkit | true | mace |
| openequivariance | true | dev |
| rootstock | true | mace |
| torch-sim-atomistic | true | mace |
| h5py | false |
| lmdb | false |
| matplotlib | false |
| matscipy | false |
| numpy | false |
| opt-einsum | false |
| orjson | false |
| pandas | false |
| prettytable | false |
| python-hostlist | false |
| pyyaml | false |
| torch | false |
| torch-ema | false |
| torchmetrics | false |
| tqdm | false |
| black | true | dev |
| cuequivariance-ops-torch-cu11 | true | cueq-cuda-11 |
| cuequivariance-ops-torch-cu12 | true | cueq-cuda-12 |
| cuequivariance-torch | true | cueq |
| fpsample | true | fpsample |
| isort | true | dev |
| mypy | true | dev |
| pre-commit | true | dev |
| pylint | true | dev |
| pytest | true | dev |
| pytest-benchmark | true | dev |
| schedulefree | true | schedulefree |
| torch-sim-atomistic | true | torchsim |
| wandb | true | wandb |