numpy<2
networkx
matplotlib
hmmlearn>=0.2.1
ase
scour
tqdm>=4.9.0
coloredlogs
pandas
lz4
requests
openbabel-wheel
rdkit
packaging

[docs]
sphinx
pydata-sphinx-theme
numpydoc
sphinx-argparse
myst-nb>=1.0.0rc0
sphinx-favicon>=1.0
nodejs-wheel~=20.9
pyyaml
deepmodeling_sphinx>=0.1.3
pygments-lammps
sphinxcontrib-bibtex>=2.6.0

[test]
pytest-sugar
pytest-cov<4
cython
pytest-xvfb
pytest-console-scripts
pytest-mock
pytest-benchmark
