ase==3.27.0
torch-sim-atomistic==0.6.1
fairchem-core==2.18.0
morfeus-ml==0.8.0
rdkit==2026.3.1
tables==3.11.1
scipy==1.17.1
hf_xet==1.2.0
pyyaml==6.0.3
orb-models==0.6.1
nvalchemi-toolkit-ops==0.4.0
sevenn[torchsim]==0.13.0
nvmolkit==0.5.1

[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
