fairchem-core
torch~=2.8.0
ninja
numpy<2.5,>=2.0
biopython<2.0,>=1.80
ase>=3.26.0
ParmEd
pyyaml<7.0,>=6.0
click<9.0,>=8.1
plotly>=6.1.1
kaleido
autograd
dask
distributed
h5py
jinja2
natsort
psutil
rmsd
scipy
sympy
scikit-learn
pyparsing
pandas

[aimnet]
aimnet>=0.2.0

[dev]
pytest
pytest-cov
pytest-timeout

[dft]
pyscf>=2.13.0
basis-set-exchange>=0.11

[dft:platform_machine == "x86_64"]
gpu4pyscf-cuda12x>=1.7.0
cupy-cuda12x!=13.4.0,>=13.0

[docs]
sphinx>=7.0
myst-parser>=2.0
furo>=2024.0
sphinx-copybutton>=0.5

[mcp]
mcp[cli]>=1.0

[orb]
orb-models

[pdbfixer]
pdbfixer
