ase<4,>=3.28
pyyaml<7,>=6.0

[all]
chgnet<0.5,>=0.4
sevenn>=0.13
mattersim<2,>=1.2
nequip<0.19,>=0.18
fairchem-core<3,>=2.20
torch-dftd<0.6,>=0.5

[chgnet]
chgnet<0.5,>=0.4

[dev]
pytest==9.0.3
ruff==0.15.15
tqdm==4.67.3

[dispersion]
torch-dftd<0.6,>=0.5

[mace]
mace-torch<0.4,>=0.3.16

[mattersim]
mattersim<2,>=1.2

[nequip]
nequip<0.19,>=0.18

[sevennet]
sevenn>=0.13

[uma]
fairchem-core<3,>=2.20
