setup.py

#!/usr/bin/env python
import os

from setuptools import setup, find_packages

description = "pyZacros (Python Library for Automating Zacros Simulation) is a collection of tools that aims to provide a powerful, flexible, and easily extendable Python interface to Zacros, a Kinetic Monte Carlo software package for simulating molecular phenomena on catalytic surfaces. pyZacros is designed as an extension of the python library [PLAMS](https://github.com/SCM-NV/PLAMS). Thereby inherits from PLAMS the robust way of managing the inputs file preparation, job execution, file management, and output file processing. Above that, it also offers the possibility of postprocessing the results and building very advanced data workflows."

here = os.path.abspath(os.path.dirname(__file__))

packages = ["scm.pyzacros"] + ["scm.pyzacros." + i for i in find_packages(".")]

# To update the package version number, edit pyZacros/__version__.py
version = {}
with open(os.path.join(here, "__version__.py")) as f:
    exec(f.read(), version)

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


def package_files(directory):
    paths = []
    for path, directories, filenames in os.walk(directory):
        for filename in filenames:
            paths.append(os.path.join("..", path, filename))
    return paths


extra_data_files = []
extra_data_files.extend(package_files("examples"))
extra_data_files.extend(package_files("tests"))

setup(
    name="pyzacros",
    version=version["__version__"],
    description="Python Library for Automating Zacros Simulations",
    long_description=description,
    author="Nestor F. Aguirre & Pablo Lopez-Tarifa",
    author_email="aguirre@scm.com",
    url="https://github.com/SCM-NV/pyZacros",
    packages=packages,
    package_dir={"scm.pyzacros": "."},
    package_data={"": extra_data_files},
    include_package_data=True,
    license="LGPLv3",
    zip_safe=False,
    keywords=["molecular modeling", "computational chemistry", "workflow", "python interface"],
    classifiers=[
        "Development Status :: 5 - Production/Stable",
        "Intended Audience :: Science/Research",
        "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
        "Natural Language :: English",
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.8",
        "Topic :: Scientific/Engineering :: Chemistry",
        "Topic :: Scientific/Engineering :: Physics",
        "Topic :: Software Development :: Libraries :: Python Modules",
    ],
    install_requires=["chemparse", "scipy", "numpy", "networkx", "plams@git+https://github.com/SCM-NV/PLAMS@master"],
    extras_require={
        "test": ["coverage", "pytest>=3.9", "pytest-cov"],
        "doc": ["sphinx", "sphinx_rtd_theme", "nbsphinx"],
    },
)