torch>=2.1.0
torchopt==0.7.3
numpy>=1.21
scipy>=1.6.0
ase
vesin[torch]

[docs]
mkdocs>=1.5.0
mkdocs-material>=9.0.0
mkdocstrings[python]>=0.20.0
mkdocs-glightbox>=0.3.0
pymdown-extensions>=10.0.0
mkdocs-git-revision-date-localized-plugin>=1.2.0
mkdocs-awesome-pages-plugin>=2.8.0
mkdocs-gen-files>=0.5.0
griffe>=0.48.0

[test]
pytest
pytest-cov
openmm>=7.7.0
jax<=0.4.20,>=0.4.1
jaxlib<=0.4.20,>=0.4.1
numpy<2.0,>=1.21
freud-analysis==3.4.0
