ase
pymatgen
lightning<=2.5.1
pydantic
boto3
numpy<2.0

[:sys_platform != "linux"]
torch<=2.2.0
torchdata<=0.7.1

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

[:sys_platform == "linux"]
dgl<=2.4.0
torch<=2.4.0
torchdata<=0.8.0

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