fairchem-core
pydmf
torch>=2.6.0
numpy
biopython
ase>=3.25.0
pyyaml
click
plotly>=6.1.1
kaleido
autograd
dask
distributed
h5py
fabric
jinja2
joblib
matplotlib
natsort
psutil
rmsd
scipy
sympy
scikit-learn
pandas

[aimnet2]
aimnet

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

[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
sphinx-autobuild>=2024.0

[mace]
mace-torch

[orb]
orb-models
