pytest
setuptools
setuptools_scm
python-dotenv
numpy
pandas
scipy
matplotlib
seaborn
pyyaml
jupyterlab
nglview
ipywidgets
pylint
autopep8
pymatgen
parquetdb
variconfig

[dev]
sphinx
sphinx_rtd_theme

[graph-tool]

[graph-tool:platform_system == "Linux"]
graph-tool

[llm]
openai
tiktoken

[materials]
ase
mendeleev
matminer
coxeter
crystals

[neo4j]
neo4j

[torch]
torch
torchvision
torchaudio
torch_geometric
torch_scatter
torch_sparse
torch_cluster
torch_spline_conv

[torch:platform_system == "Linux"]
pyg_lib
