fairchem-core
torch>=2.6.0
torch_geometric
torch_scatter
numpy>=1.24
biopython<2.0,>=1.80
ase>=3.25.0
ParmEd
pyyaml<7.0,>=6.0
click<9.0,>=8.1
plotly>=6.1.1
kaleido
autograd
dask
distributed
h5py
fabric
jinja2
joblib
matplotlib
natsort
psutil
rmsd
scipy
sympy
scikit-learn
pyparsing
pandas
tabulate

[aimnet]
aimnet>=0.1.0

[dev]
pytest
pytest-cov
pytest-timeout

[dft]
pyscf>=2.8.0
basis-set-exchange>=0.11

[dft:platform_machine == "x86_64"]
gpu4pyscf-cuda12x>=1.5.2
cupy-cuda12x==13.4.1
cutensor-cu12==2.2.0

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

[orb]
orb-models

[pdbfixer]
pdbfixer
