numpy>=1.14.3
dpdata>=0.2.23
cp2kdata>=0.6.6
pymatgen>=2022.11.1
ase
monty>2.0.0
paramiko
custodian
GromacsWrapper>=0.8.0
dpdispatcher>=0.3.11
netCDF4
dargs>=0.4.0
h5py
pymatgen-analysis-defects
openbabel-wheel
packaging

[:python_version >= "3.12"]
GromacsWrapper>=0.9.0

[gui]
dpgui

[test]
dpgui
coverage

[test:python_version >= "3.10"]
pymatgen-analysis-defects>=2024.10.22
