click>=7.0
numpy<2
ase>=3.22.1
pyyaml
spglib
docstring_parser
expyre-wfl
universalSOAP
pandas

[all]
wfl[doc,test]

[doc]
sphinx
sphinx_click
nbsphinx
myst_parser
sphinx_book_theme

[test]
pytest
mace-torch
quippy-ase
requests
rdkit==2024.3.3
