mdanalysis>=2.0.0
ase>=3.22.0
numpy>=1.20.0
networkx>=2.5
platformdirs>=2.0.0
configparser>=5.0.0
libarvo

[aimd]
fairchem-core

[all]
pyscf>=2.0.0
pymbxas
fairchem-core

[resp]
pyscf>=2.0.0
pymbxas
