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| Dependency | Optional | Group |
|---|---|---|
| ase | false | |
| boto3 | false | |
| huggingface-hub | false | |
| lightning | false |
| Package | Optional | Group |
|---|---|---|
| atomate2 | true | strict-forcefields-torch-limited |
| matcalc | true | matgl |
| mlipx | true | matpes |
| pymatgen | true | matcalc |
| pymatgen-core | true | matcalc |
| numpy | false |
| pydantic | false |
| pymatgen-core | false |
| torch | false |
| torch-geometric | false |
| torchdata | false |
| jax | true | jax |
| nvalchemi-toolkit | true | alchmtk |
| nvalchemi-toolkit-ops | true | ops |