numpy>=1.14.3
monty
scipy
h5py
wcmatch
lmdb
msgpack-numpy

[:python_version < "3.8"]
importlib_metadata>=1.4
typing_extensions

[amber]

[amber:python_version < "3.8"]
parmed<4

[amber:python_version >= "3.8"]
parmed

[ase]
ase

[benchmark]
pytest
pytest-codspeed

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

[pymatgen]
pymatgen

[test]
