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

[docs]
sphinx
pydata-sphinx-theme
numpydoc
sphinx-argparse
myst-nb
sphinx-favicon
nodejs-bin~=16.15.1a4
pyyaml
deepmodeling_sphinx>=0.1.3
pygments-lammps
sphinxcontrib-bibtex

[test]
pytest-sugar
pytest-cov<4
cython
pytest-xvfb
codecov>=1.4.0
pytest-console-scripts
pytest-mock
pytest-benchmark
