torch
mace-torch==0.3.16
ase>=3.23
numpy
cuequivariance-torch>=0.12
filelock

[:python_version < "3.11"]
tomli

[d3]
torch-dftd==0.5.1

[d3-reference]
torch-dftd==0.5.1
dftd3==1.6.0

[dev]
pytest
pytest-xdist
ruff

[docs]
mkdocs-material
mkdocstrings[python]
pymdown-extensions<12

[full]
openequivariance>=0.7
graph-longrange==0.4.0
torch-dftd==0.5.1

[full:sys_platform == "linux" and platform_machine == "x86_64" and python_version < "3.14"]
fastmace-oeq-ext

[oeq]
openequivariance>=0.7

[oeq:sys_platform == "linux" and platform_machine == "x86_64" and python_version < "3.14"]
fastmace-oeq-ext

[polar]
graph-longrange==0.4.0
