setup.py

#! /usr/bin/python
"""Setuptools-based setup script for alchemlyb.

For a basic installation just type the command::

  python setup.py install

"""

from setuptools import setup, find_packages

import versioneer

setup(
    name="alchemlyb",
    version=versioneer.get_version(),
    cmdclass=versioneer.get_cmdclass(),
    description="the simple alchemistry library",
    author="David Dotson",
    author_email="dotsdl@gmail.com",
    maintainer="Oliver Beckstein",
    maintainer_email="orbeckst@gmail.com",
    classifiers=[
        "Development Status :: 5 - Production/Stable",
        "Intended Audience :: Science/Research",
        "License :: OSI Approved :: BSD License",
        "Operating System :: POSIX",
        "Operating System :: MacOS :: MacOS X",
        "Operating System :: Microsoft :: Windows ",
        "Programming Language :: Python",
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
        "Programming Language :: Python :: 3.12",
        "Topic :: Scientific/Engineering",
        "Topic :: Scientific/Engineering :: Bio-Informatics",
        "Topic :: Scientific/Engineering :: Chemistry",
        "Topic :: Software Development :: Libraries :: Python Modules",
    ],
    packages=find_packages("src"),
    package_dir={"": "src"},
    license="BSD",
    long_description=open("README.rst").read(),
    long_description_content_type="text/x-rst",
    python_requires=">=3.9",
    tests_require=["pytest", "alchemtest"],
    install_requires=[
        "numpy",
        "pandas>=2.1",
        "pymbar>=4",
        "scipy",
        "scikit-learn",
        "matplotlib",
        "loguru",
        "pyarrow",
    ],
)