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Dependencies
- huggingface-hub >=1.7.2
- ipympl >=0.9.7
- matminer
- monty >=2025.3.3
- numpy >=2
- omegaconf >=2.3.0
- pandarallel >=1.6.5
- pandas >=2.1.1
- pydantic >=2.12.5
- pymatgen ==2025.10.7
- pyxtal ~=1.1
- schedulefree >=1.4.1
- scikit-learn >=1.5.0
- smact >=2.5.5
- torch ==2.10.0
- wandb >=0.25.0
- wrapt-timeout-decorator >=1.5.1
17 optional dependencies
- ase[research]
- ase[relax]
- build[publish]
- cdvae-property-models[cdvae]
- cuequivariance-ops-torch-cu13[cuequivariance-cu13]
- cuequivariance-torch[cuequivariance-cu13]
- ipykernel[research]
- ipympl[research]
- ipywidgets[research]
- jupyter[research]
- mace-torch[relax]
- matbench-discovery[research]
- packaging[publish]
- pytest[dev]
- ruff[dev]
- triton[cuequivariance-cu13]
- twine[publish]