# PyG / PyTorch Geometric dependencies
--find-links https://data.pyg.org/whl/torch-2.4.0+cu124.html
pyg-lib
torch-scatter
torch-sparse
torch-cluster
torch-spline-conv

# RAPIDS nightly
--extra-index-url https://pypi.anaconda.org/rapidsai-wheels-nightly/simple
pylibcugraphops-cu12>=24.6.0a24

# General Python packages
hydra-core==1.3.1
ml-collections==0.1.1
addict==2.4.0
assertpy==1.1.0
biopython==1.83
colorlog
compact-json
cython==3.0.0
cytoolz==0.12.3
debugpy==1.8.5
deepdiff==6.3.0
dm-tree==0.1.8
e3nn==0.5.1
einops==0.7.0
executing==2.0.0
fastparquet==2024.5.0
fire==0.6.0
GPUtil==1.4.0
icecream==2.1.3
ipdb==0.13.11
ipykernel==6.29.5
ipython==8.27.0
ipywidgets
mdtraj==1.10.0
numba
omegaconf==2.3.0
opt_einsum==3.3.0
pandas==1.5.0
plotly==5.16.1
pre-commit==3.7.1
py3Dmol==2.2.1
pyarrow==17.0.0
pydantic
pyrsistent==0.19.3
pytest-benchmark
pytest-cov==4.1.0
pytest-dotenv==0.5.2
pytest==8.2.0
rdkit==2024.3.5
RestrictedPython
ruff==0.6.2
scipy==1.13.1
seaborn==0.13.2
submitit
sympy==1.13.2
tmtools
tqdm==4.65.0
typer==0.12.5
wandb==0.13.10
biotite
torchdata==0.9.0