numpy
packaging>=19.0
periodictable
scipy>=1.2.0

[all]
cclib[bridges]

[bridges]
ase>=3.21
biopython
chemfiles
openbabel
pandas
pyscf
geometric
qc-iodata>=1.0.0a2
trexio

[dev]
cclib[bridges,docs,test-infrastructure]
twine

[docs]
build
pip
sphinx
sphinx_rtd_theme

[test]
cclib[bridges,docs,test-infrastructure]

[test-infrastructure]
pytest-cov
pytest-xdist
pyyaml
