torch<=2.13,>=2.4
torch_geometric>=2.4
lightning
omegaconf
hydra-core>=1.3
matscipy
ase
numpy
e3nn
scipy
configargparse
pandas
lmdb
huggingface_hub

[cueq12]
cuequivariance
cuequivariance-torch
cuequivariance-ops-torch-cu12

[cueq13]
cuequivariance
cuequivariance-torch
cuequivariance-ops-torch-cu13

[d3]
torch_dftd

[lammps12]
cython
cupy-cuda12x

[lammps13]
cython
cupy-cuda13x

[nl]
ase
matscipy
vesin

[oeq]
openequivariance>=0.5.4

[openmm]
openmm
openmm-ml
openmmtorch

[torchsim]
torch-sim-atomistic>=0.6.1
