ase==3.27.0
torch==2.13.0
torch-sim-atomistic==0.6.2
fairchem-core==2.24.0
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==0.5.0
warp-lang==1.17.0
sevenn[torchsim]==0.13.0
nvmolkit==0.5.1
aimnet[ase,torchsim]==0.2.6

[dev]
pytest==9.1.1
build==1.6.1
twine==6.2.0
pip-tools==7.6.2
ruff==0.17.2
mkdocs==1.6.1
mkdocs-material==9.7.7
mkdocstrings[python]==1.0.8
mkdocstrings-python==2.0.10
mkdocs-llmstxt==0.5.1
