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Dependencies
- ase
- configargparse
- e3nn
- huggingface-hub
- hydra-core >=1.3
- lightning
- lmdb
- matscipy
- numpy
- omegaconf
- pandas
- scipy
- torch <2.10
- torch-geometric
43 optional dependencies
- ase[nl]
- ase-db-backends[dev]
- black[dev]
- cmaes[dev]
- configargparse[dev]
- cotengra[dev]
- cuequivariance[cueq12]
- cuequivariance[cueq13]
- cuequivariance-ops-torch-cu12[cueq12]
- cuequivariance-ops-torch-cu13[cueq13]
- cuequivariance-torch[cueq12]
- cuequivariance-torch[cueq13]
- cupy-cuda12x[lammps]
- cython[lammps]
- isort[dev]
- lammps[lammps]
- matcalc[dev]
- matminer[dev]
- matscipy[nl]
- mdanalysis[dev]
- mdtraj[dev]
- myst-parser[dev]
- nevergrad[dev]
- openequivariance[oeq]
- openmm[openmm]
- openmm-ml[openmm]
- openmmtorch[openmm]
- optuna[dev]
- pandas[dev]
- pre-commit[dev]
- pydata-sphinx-theme[dev]
- pymatgen[dev]
- pymatviz[dev]
- scikit-learn[dev]
- sphinx[dev]
- sphinx-copybutton[dev]
- tidynamics[dev]
- tomli[dev]
- torch-dftd[d3]
- torch-sim-atomistic[torchsim]
- umap-learn[dev]
- vesin[nl]
- vtk[dev]