acat==2.0.3
ase==3.26.0
matplotlib
networkx==3.2
numpy<=2.3.5
pandas==2.3.3
prettytable==3.9.0
pydot==4.0.1
mp-api==0.46.0
pymatgen
rdkit==2025.9.1
scikit_learn==1.5.1
scipy==1.15.1
numba
energydiagram
rich
py-cpuinfo
psutil
dask[complete]==2025.3.0
juliacall==0.9.27
openpyxl==3.1.5

[dev]
pytest
pytest-cov
coverage
codecov
flake8

[fairchemv1]
fairchem-core==1.10.0

[fairchemv2]
fairchem-core==2.19.0

[gamenetuq]
gamenet-uq==0.1.3

[mace]
mace-torch==0.3.12
torch-dftd==0.5.1

[orb]
orb-models==0.4.2
pynanoflann==0.10.0

[sevennet]
sevenn==0.11.2

[upet]
upet==0.2.2
