torch-geometric==2.6.1
numpy==1.26.4
scipy==1.15.2
pandas==2.3.1
pyyaml==6.0.2
rdkit==2025.3.5
matplotlib==3.10.3
scikit-learn==1.5.2
pydantic-settings==2.10.1
torchmetrics==1.9.0
hydra-core==1.3.2
optuna==4.9.0
optuna-dashboard==0.20.0
plotly==6.9.0
kaleido==1.3.0
ase==3.29.0
qc-iodata==1.0.1
ray[tune]==2.56.1
psutil==7.2.2
h5py==3.16.0

[cpu]
torch==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
torch-spline-conv==1.2.2

[cu118]
torch==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
torch-spline-conv==1.2.2

[cu121]
torch==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
torch-spline-conv==1.2.2

[cu124]
torch==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
torch-spline-conv==1.2.2

[dev]
pytest>=8.0
pytest-mock>=3.15.1
ruff==0.15.0

[docs]
sphinx<8.2,>=8.1.3
pydata-sphinx-theme>=0.17.0
myst-parser>=4.0
sphinx-copybutton>=0.5.2
