fairchem-core
pydmf>=1.2
torch~=2.8.0
numpy<2.5,>=2.0
biopython
ase>=3.26.0
pyyaml
click
plotly>=6.1.1
kaleido
autograd
dask
distributed
h5py
jinja2
natsort
psutil
pyparsing
rmsd
scipy
sympy
scikit-learn
pandas

[aimnet]
aimnet>=0.2.0

[ci]
torch
ase
numpy
biopython
scipy
click
pyyaml
autograd
dask
distributed
h5py
jinja2
natsort
psutil
sympy
scikit-learn
pandas
plotly
pytest
pytest-cov

[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
sphinx-autobuild>=2024.0

[mcp]
mcp[cli]>=1.0

[orb]
orb-models
