torch>=2.0
numpy
pyyaml
tqdm

[all]
ase>=3.22
e3nn>=0.4.4
vesin-torch>=0.3
hydra-core>=1.3
omegaconf>=2.3
pytest
mace-torch==0.3.16
nequip==0.6.2
matplotlib>=3.8
jupyter
ipykernel
nbconvert
nbformat

[ani]
torchani==2.2.4
h5py>=3.0

[ase]
ase>=3.22

[dev]
pytest

[docs]
sphinx>=7
pydata-sphinx-theme>=0.15
sphinx-design
sphinx-copybutton
sphinx-togglebutton
myst-nb>=1.1

[examples]
ase>=3.22
e3nn>=0.4.4
h5py>=3.0
mace-torch==0.3.16
nequip==0.6.2
matplotlib>=3.8
jupyter
ipykernel
nbconvert
nbformat
openmm>=8.0
rdkit>=2023.9

[ffnn]
rdkit>=2023.9

[gnn]
e3nn>=0.4.4

[hub]
h5py>=3.0

[hydra]
hydra-core>=1.3
omegaconf>=2.3

[mdi]
pymdi>=1.4

[opls]
openmm>=8.0
rdkit>=2023.9

[vesin]
vesin-torch>=0.3
