setup.py

#!/usr/bin/env python
"""Setup file for the chemcoord package."""

from setuptools import find_packages, setup

MAIN_PACKAGE = "chemcoord"
DESCRIPTION = "Python module for dealing with chemical coordinates."
LICENSE = "LGPLv3"
AUTHOR = "Oskar Weser"
EMAIL = "oskar.weser@gmail.com"
URL = "https://github.com/mcocdawc/chemcoord"
INSTALL_REQUIRES = [
    "numpy>=1.0",
    "pandas>=1.0",
    "numba>=0.35",
    "sortedcontainers",
    "sympy",
    "six",
    "pymatgen",
]
KEYWORDS = [
    "chemcoord",
    "transformation",
    "cartesian",
    "internal",
    "chemistry",
    "zmatrix",
    "xyz",
    "zmat",
    "coordinates",
    "coordinate system",
]
CLASSIFIERS = [
    "Development Status :: 5 - Production/Stable",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
    "Operating System :: Unix",
    "Operating System :: POSIX",
    "Operating System :: Microsoft :: Windows",
    "Natural Language :: English",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
VERSION = "2.1.2"


def readme():
    """Return the contents of the README.md file."""
    with open("README.rst") as freadme:
        return freadme.read()


def setup_package():
    setup(
        name=MAIN_PACKAGE,
        version=VERSION,
        url=URL,
        description=DESCRIPTION,
        author=AUTHOR,
        author_email=EMAIL,
        include_package_data=True,
        keywords=KEYWORDS,
        license=LICENSE,
        long_description_content_type="text/x-rst",
        long_description=readme(),
        classifiers=CLASSIFIERS,
        packages=find_packages("src"),
        package_dir={"": "src"},
        install_requires=INSTALL_REQUIRES,
        python_requires=">=3.8",
    )


if __name__ == "__main__":
    setup_package()