setup.py

from pybind11.setup_helpers import Pybind11Extension, build_ext
from setuptools import setup


__version__ = "0.3.2"


ext_modules = [
    Pybind11Extension(
        "potsim2.potsimlib",
        ["potsim2/src/potsimlib.cpp"],
        # Example: passing in the version to the compiled code
        define_macros=[("VERSION_INFO", __version__)],
    ),
]

setup(
    name="potsim2",
    version=__version__,
    author="Eloy Felix",
    author_email="eloyfelix@gmail.com",
    url="https://github.com/chembl/potsim2",
    license="MIT",
    packages=["potsim2"],
    description="",
    long_description=open("README.md", encoding="utf-8").read(),
    long_description_content_type="text/markdown",
    ext_modules=ext_modules,
    install_requires=["MDAnalysis>=2.3.0", "GridDataFormats>=1.0.1"],
    cmdclass={"build_ext": build_ext},
    zip_safe=False,
    classifiers=[
        "Development Status :: 3 - Alpha",
        "License :: OSI Approved :: MIT License",
        "Programming Language :: Python :: 3.8",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
        "Topic :: Scientific/Engineering :: Chemistry",
    ],
)