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Dependencies
- ase ==3.27.0
- fairchem-core ==2.18.0
- hf-xet ==1.2.0
- morfeus-ml ==0.8.0
- nvalchemi-toolkit-ops ==0.3.1
- orb-models ==0.6.1
- pyyaml ==6.0.3
- rdkit ==2025.9.3
- scipy ==1.17.1
- tables ==3.11.1
- torch-sim-atomistic ==0.6.0
8 optional dependencies
- build[dev]
- mkdocs[dev]
- mkdocs-material[dev]
- mkdocstrings[dev]
- pip-tools[dev]
- pytest[dev]
- ruff[dev]
- twine[dev]