mdanalysis>=2.0.0
ase>=3.22.0
numpy>=1.20.0
networkx>=2.5
platformdirs>=2.0.0
configparser>=5.0.0
packmol>=21.2.3
rdkit>=2024.3.5

[aimd]
fairchem-core

[all]
pyscf>=2.0.0
pymbxas
fairchem-core

[resp]
pyscf>=2.0.0
pymbxas

[test]
pytest>=7
pytest-cov>=4
