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| Dependency | Optional | Group |
|---|---|---|
| ase | false | |
| ase-db-backends | false | |
| clusterscope | false | |
| e3nn | false |
| Package | Optional | Group |
|---|---|---|
| matcalc | true | fairchem |
| mlipx | true | fairchem |
| nvalchemi-toolkit | true | uma |
| quacc | true | fairchem |
| torch-sim-atomistic | true | fairchem |
| huggingface-hub | false |
| hydra-core | false |
| lmdb | false |
| monty | false |
| numba | false |
| numpy | false |
| orjson | false |
| pyyaml | false |
| ray | false |
| requests | false |
| scipy | false |
| setuptools | false |
| submitit | false |
| torch | false |
| torchtnt | false |
| tqdm | false |
| wandb | false |
| websockets | false |
| astroid | true | docs |
| coverage | true | dev |
| dscribe | true | adsorbml |
| ipywidgets | true | docs |
| jupyter-book | true | docs |
| jupytext | true | docs |
| nvalchemi-toolkit-ops | true | extras |
| pandas | true | extras |
| pre-commit | true | dev |
| pyarrow | true | extras |
| pymatgen | true | extras |
| pytest | true | dev |
| pytest-cov | true | dev |
| quacc | true | extras |
| ruff | true | dev |
| scikit-image | true | adsorbml |
| sphinx | true | docs |
| sphinx-autoapi | true | docs |
| syrupy | true | dev |
| torch-dftd | true | docs |
| torch-sim-atomistic | true | torchsim |
| umap-learn | true | docs |
| vdict | true | docs |
| x3dase | true | adsorbml |