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Dependencies
- ase >=3.26.0
- autograd
- biopython <2.0,>=1.80
- click <9.0,>=8.1
- dask
- distributed
- fairchem-core
- h5py
- jinja2
- kaleido
- natsort
- ninja
- numpy <2.5,>=2.0
- pandas
- parmed
- plotly >=6.1.1
- psutil
- pyparsing
- pyyaml <7.0,>=6.0
- rmsd
- scikit-learn
- scipy
- sympy
- torch ~=2.8.0
15 optional dependencies
- aimnet[aimnet]
- basis-set-exchange[dft]
- cupy-cuda12x[dft]
- furo[docs]
- gpu4pyscf-cuda12x[dft]
- mcp[mcp]
- myst-parser[docs]
- orb-models[orb]
- pdbfixer[pdbfixer]
- pyscf[dft]
- pytest[dev]
- pytest-cov[dev]
- pytest-timeout[dev]
- sphinx[docs]
- sphinx-copybutton[docs]