setup.py

from setuptools import setup, find_packages

# Doing it as suggested here:
# https://packaging.python.org/guides/single-sourcing-package-version/
# (number 3)

version = {}
with open("mala/version.py") as fp:
    exec(fp.read(), version)

with open("README.md") as f:
    readme = f.read()

with open("LICENSE") as f:
    license = f.read()

extras = {
    "dev": ["bump2version"],
    "opt": ["oapackage"],
    "test": ["pytest", "pytest-cov"],
    "doc": open("docs/requirements.txt").read().splitlines(),
    "experimental": ["asap3", "dftpy", "minterpy"],
}

setup(
    name="materials-learning-algorithms",
    version=version["__version__"],
    description=(
        "Materials Learning Algorithms. "
        "A framework for machine learning materials properties from "
        "first-principles data."
    ),
    long_description=readme,
    long_description_content_type="text/markdown",
    url="https://github.com/mala-project/mala",
    author="MALA developers",
    license=license,
    packages=find_packages(
        exclude=("test", "docs", "examples", "install", "ml-dft-sandia")
    ),
    zip_safe=False,
    install_requires=open("requirements.txt").read().splitlines(),
    extras_require=extras,
)