ase
mdanalysis
numba>=0.58
numpy>=1.18
pandas>=2.2
scipy

[documentation]
pydata-sphinx-theme
nbsphinx
sphinx-autodoc-typehints
sphinx-design
sphinx-sitemap

[gpu-cupy]
cupy

[gpu-torch]
torch

[test]
coverage
flake8
phonopy
pytest
xdoctest
