numpy>=1.14.3
scipy
h5py
PyYAML
wcmatch
lmdb>=2.0.0
msgpack

[amber]
parmed

[ase]
ase

[benchmark]
pytest
pytest-codspeed

[docs]
sphinx
recommonmark
sphinx-book-theme
sphinx-design
numpydoc
myst-parser
deepmodeling-sphinx>=0.3.0
sphinx-argparse<0.5.0
rdkit
jupyterlite-sphinx
jupyterlite-xeus

[pymatgen]
pymatgen

[test]
