aiida-core<3.0.0,>=2.0.0
pymatgen>=2022.1.20
cclib<=2.0,>=1.8
ase

[dev]
bumpver==2022.1119

[pre-commit]
pre-commit>=2.21.0

[testing]
pgtest~=1.3.2
wheel~=0.31
coverage
pytest~=7.0
pytest-cov
pytest-regressions~=2.2
coveralls
