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

[all]
chgnet<0.5,>=0.4
matgl<5,>=4.0.3
sevenn>=0.13
mattersim<2,>=1.2
nequip<0.19,>=0.18
fairchem-core<3,>=2.22
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

[esen]
fairchem-core<3,>=2.22

[gpu4pyscf-cuda12x]
pyscf<2.15,>=2.14
gpu4pyscf-cuda12x<1.9,>=1.8.1
pyscf-dispersion<2,>=1.5
cupy-cuda12x<13.5,>=13.4.1
cutensor-cu12<2.3,>=2.2

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

[matgl]
matgl<5,>=4.0.3

[mattersim]
mattersim<2,>=1.2

[nequip]
nequip<0.19,>=0.18

[orb]
orb-models<0.8,>=0.7

[pyscf]
pyscf<2.15,>=2.14

[pyscf-dispersion]
pyscf-dispersion<2,>=1.5

[sevennet]
sevenn>=0.13

[uma]
fairchem-core<3,>=2.22
