setup.py

#!/usr/bin/env python
"""Setup script for turbomoleio."""
import os
import sys
from glob import glob

from setuptools import find_packages

# changing Python version requirements.
if sys.version[0:3] < "3.8":
    sys.stderr.write(
        "ERROR: turbomoleio requires Python Version 3.6 or above. "
        "You are using version {}. Exiting.".format(sys.version)
    )
    sys.exit(1)


def file_doesnt_end_with(test, endings):
    """Check file endings.

    A little utility we'll need below, since glob() does NOT allow
    you to do exclusion on multiple endings!

    Return true if test is a file and its name does NOT end with any
    of the strings listed in endings.
    """
    if not os.path.isfile(test):
        return False
    for e in endings:
        if test.endswith(e):
            return False
    return True


# ---------------------------------------------------------------------------
# Basic project information
# ---------------------------------------------------------------------------


def find_package_data():
    """Find package_data."""
    package_data = {"turbomoleio": ["input/templates/*.yaml"]}
    return package_data


def find_scripts():
    """Find scripts."""
    scripts = []
    #
    # All python files in turbomoleio/scripts
    # scripts for more specific technical tasks should be put in devscripts
    # these are not standard installed
    pyfiles = glob(os.path.join("turbomoleio", "scripts", "*.py"))
    scripts.extend(pyfiles)
    return scripts


def cleanup():
    """Clean up the junk left around by the build process."""
    if "develop" not in sys.argv:
        import shutil

        try:
            shutil.rmtree("turbomoleio.egg-info")
        except:  # noqa: E722
            try:
                os.unlink("turbomoleio.egg-info")
            except:  # noqa: E722
                pass


# List of external packages we rely on.
# Note setup install will download them from Pypi if they are not available.
install_requires = [
    "numpy",
    "matplotlib",
    "pandas",
    "pymatgen>=2019.2.28",
    "monty>=2.0.4",
    "pexpect>=4.7",
    "cerberus",
]

# ---------------------------------------------------------------------------
# Find all the packages, package data, and data_files
# ---------------------------------------------------------------------------

# Get the set of packages to be included.
my_packages = find_packages(exclude=())

my_scripts = find_scripts()

my_package_data = find_package_data()

about = {}
with open(
    os.path.join(os.path.dirname(__file__), "turbomoleio", "__version__.py"), "r"
) as f:
    exec(f.read(), about)  # nosec

# Create a dict with the basic information
# This dict is eventually passed to setup after additional keys are added.
setup_args = dict(
    name="turbomoleio",
    version=about["__version__"],
    description=about["__description__"],
    long_description=about["__long_description__"],
    author="Michiel van Setten, David Waroquiers, Guido Petretto, Jan Kloppenburg",
    author_email="mjvansetten@gmail.com, "
    "david.waroquiers@matgenix.com, "
    "guido.petretto@matgenix.com, "
    "jan.kloppenburg@uclouvain.be",
    # url=url,
    # download_url=download_url,
    license="license",
    platforms="platforms",
    keywords="keywords",
    install_requires=install_requires,
    packages=my_packages,
    package_data=my_package_data,
    scripts=my_scripts,
    extras_require={
        "testing": [
            "pytest >= 3.8.0",
            "pytest-cov >= 2.6.0",
        ],
        "docs": [
            "sphinx >= 1.8.1",
        ],
    },
)


if __name__ == "__main__":
    from setuptools import setup

    setup(**setup_args)
    cleanup()