fairchem-core
torch
ninja
numpy
biopython
ase
ParmEd>=4.3.1
pyyaml
click
plotly>=6.1.1
kaleido
autograd
dask
distributed
h5py
jinja2
natsort
psutil
rmsd
scipy
sympy
scikit-learn
pyparsing
pandas
pymsym

[aimnet]
aimnet>=0.2.0

[dev]
pytest
pytest-cov
pytest-timeout
ipywidgets

[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]<2,>=1.29

[openmm]
openmm

[orb]

[orb:python_version < "3.12"]
orb-models<0.6,>=0.5.5

[orb:python_version >= "3.12"]
orb-models>=0.7.0

[pdbfixer]
pdbfixer
