ase
torch<=2.10.0
torchdata
lightning<=2.6.1
pydantic
boto3
numpy<3.0
torch-geometric
pymatgen-core>=2026.2.24

[dgl]

[dgl:sys_platform == "darwin"]
dgl==2.2.0

[dgl:sys_platform == "linux"]
dgl<=2.4.0

[dgl:sys_platform == "win32"]
dgl<=2.1.0

[ops]
nvalchemi-toolkit-ops
