ase
pymatgen>2023.6
rdkit>=2025
dscribe>=2.1
vesin
numba>=0.61
numpy>=2.0
pandas
scipy
torch
scikit-learn>=1.5
sparse
torch_geometric
igraph>=0.11
networkx>=3.3
rustworkx>=0.16
numpydantic
pydantic>=2.11
pydantic-to-pyarrow>=0.1.6
python-snappy>=0.7.3
pyyaml
sqlmodel
tomli-w
typing-extensions
chardet>=5.2.0

[:python_version < "3.11"]
tomli
