numpy<2.0,>=1.22.4
ray<3.0,>=2.5.1
matplotlib<4.0,>=3.5.1
mdtraj<2.0,>=1.9.9
torch<2.1.0,>=2.0.1
tensorboard<3.0,>=2.13.0
dask<2024.0.0,>=2022.2.1
deeptime<1.0,>=0.4.1
scipy<2.0,>=1.7.3
scikit-learn<2.0,>=1.0.2
numpy_indexed<1.0,>=0.3.7
tqdm<5.0,>=4.63.0
joblib<2.0,>=1.1.0
pyblock<1.0,>=0.6
torch-geometric<3.0,>=2.3.1
numba<0.61.0,>=0.55.0

[dev]
pytest<8.0.0,>=6.0.0
black<24.0.0,>=22.0.0
flake8<6.0.0,>=4.0.0

[graph]
torch-scatter<3.0,>=2.1.1
pytorch_lightning<3.0,>=2.0.9.post0
