ase==3.27.0
torch-sim-atomistic==0.5.1
fairchem-core<2.10,>=2.7
morfeus-ml>=0.7
rdkit>=2022.9.5
tables>=3.10.2
scipy<1.15.0
hf_xet

[dev]
pytest>=9.0.0
build>=1.2.1
twine>=5.0.0
pip-tools>=7.5.2
ruff>=0.14.14
mkdocs>=1.6.1
mkdocs-material>=9.7.1
mkdocstrings[python]>=1.0.2

[yaml]
pyyaml>=6.0
