fairchem-core<3,>=2.22
pydmf>=1.2
torch<2.14,>=2.13
ninja
numpy<2.5,>=2.0
biopython<2.0,>=1.80
ase>=3.26.0
ParmEd>=4.3.1
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
pymsym<0.4,>=0.3.5

[aimnet]
aimnet>=0.2.0

[dev]
pytest
pytest-cov
pytest-timeout
ipywidgets

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

[dft-cuda12]
pyscf>=2.13.0
basis-set-exchange>=0.11

[dft-cuda12:sys_platform == "linux" and platform_machine == "x86_64"]
gpu4pyscf-cuda12x<2,>=1.8.1
cupy-cuda12x<15,>=13.6

[dft:sys_platform == "linux" and platform_machine == "x86_64"]
gpu4pyscf-cuda13x<2,>=1.8.1
cupy-cuda13x<15,>=13.6

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

[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
