setup.cfg

[tool.setuptools_scm]
write_to = "pysisyphus/version.py"

#[metadata]
#name = pysisyphus
#description = Python suite for exploring potential energy surfaces.
#long_description = file: README.md
#long_description_content_type = text/markdown
#url = https://github.com/eljost/pysisyphus
#maintainer = Johannes Steinmetzer
#maintainer_email = johannes.steinmetzer@uni-jena.de
#license = GNU General Public License v3 (GPLv3)
#platform = unix
#classifiers =
#    License :: OSI Approved :: GNU General Public License v3 (GPLv3)

[options]
packages = find:
include_package_data = True
python_requires = >=3.8
install_requires =
    autograd
    dask
    distributed
    h5py
    fabric
    jinja2
    joblib
    matplotlib
    numpy
    natsort
    psutil
    pyyaml
    rmsd
    scipy
    sympy
    scikit-learn
    pysisyphus
    yaml

[options.extras_require]
test = pyscf; pytest; pytest-cov; ase; qcengine
doc = sphinx; sphinx-rtd-theme ; sphinx_autodoc_typehints