torch<2.10
lightning
omegaconf
hydra-core>=1.3
matscipy
ase
numpy
e3nn
torch_geometric
scipy
configargparse
pandas
lmdb
torch-sim-atomistic!=0.5.0
wandb
huggingface_hub

[d3]
torch_dftd

[dev]
sphinx
myst-parser
sphinx-copybutton
pydata-sphinx-theme
black
isort
pre-commit
MDAnalysis
tidynamics
mdtraj
scikit-learn
umap-learn
cotengra
optuna
cmaes
nevergrad
configargparse
ase_db_backends
tomli
matcalc
pandas
matminer
vtk
pymatgen
pymatviz==0.15.1
huggingface_hub

[lammps]
lammps
cython
cupy-cuda12x

[nl]
ase
matscipy
vesin
