matscipy
beautifulsoup4
pqdm
ase
h5py
pymatgen
tqdm

[ani]
torch>=2.0.0
torch_geometric>=2.4.0
torch_ema>=0.3.0
accelerate>=0.28.0
torchani>=2.2
ase>=3.22.0

[dev]
mypy==1.0.1
pre-commit
ruff==0.15.11
pytest

[docu]
mkdocs
mkdocs-material
pymdown-extensions
mkdocs-click
mkdocstrings[python]
torch>=2.0.0

[jax]
jax>=0.4
jaxlib>=0.4
flax
jraph

[m3gnet]
torch>=2.0.0
torch_geometric>=2.4.0
torch_ema>=0.3.0
accelerate>=0.28.0
matgl>=4.0.0

[mace]
torch>=2.0.0
torch_geometric>=2.4.0
torch_ema>=0.3.0
accelerate>=0.28.0
mace-torch>=0.3.6

[mace-jax]
mace-jax>=0.2.0
jax>=0.4
jaxlib>=0.4
flax
jraph

[orb]
torch>=2.0.0
torch_geometric>=2.4.0
torch_ema>=0.3.0
accelerate>=0.28.0
orb-models>=3.0

[orb:sys_platform == "linux"]
cuml-cu11

[torch]
torch>=2.0.0
torch_geometric>=2.4.0
torch_ema>=0.3.0
accelerate>=0.28.0
