ase
e3nn
huggingface_hub
numpy
opt_einsum_fx
pyscf<2.15,>=2.11
torch>=2.9

[:sys_platform != "linux" and sys_platform != "darwin"]
dftd3>=1.3

[:sys_platform == "darwin"]
dftd3<1.3,>=1.2.1

[:sys_platform == "linux"]
pyscf-dispersion>=1.5

[benchmark]
jinja2
markdown-it-py
pandas
pyarrow
pyyaml

[dev]
pre-commit
mypy>=2
memray
pytest
pytest-benchmark
pytest-cov
pytest-randomly
pytest-timeout

[doc]
ipywidgets
jinja2
markdown-it-py
myst-nb
pandas
pyyaml
sphinx
sphinx-book-theme
sphinx-design
sphinxcontrib-bibtex
sphinxcontrib-moderncmakedomain
sphinx-fortran
