click>=8.0.0
fire
decorator
numpy
scipy
networkx
matplotlib
seaborn
pandas
scikit-learn
tqdm
pyyaml
omegaconf
tensordict
rich
lightning
wandb
hydra-colorlog
hydra-core>=1.0.0
rootutils
psutil
e3nn
torchmetrics
biotite
datamol

[analyze]
ase
rdkit-pypi
posebusters>=0.5.1
morfeus-ml
rmsd
open3d
openbabel-wheel
posecheck

[cpu]
torch==2.6.0
torchvision==0.21.0
torchaudio==2.6.0
torch_geometric
torch_scatter
torch_sparse
torch_cluster
torch_spline_conv

[data]
ase
rdkit-pypi
mendeleev
safetensors
dscribe
openbabel-wheel

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
black>=22.0.0
isort>=5.10.0
flake8>=5.0.0
mypy>=1.0.0
pre-commit>=2.20.0

[docs]
sphinx>=5.0.0
sphinx-rtd-theme>=1.0.0
myst-parser>=0.18.0

[gpu]
torch==2.6.0
torchvision==0.21.0
torchaudio==2.6.0
torch_geometric
torch_scatter
torch_sparse
torch_cluster
torch_spline_conv

[test]
pytest>=7.0.0
pytest-cov>=4.0.0
pytest-mock>=3.8.0
