setup.py

"""
A setuptools based setup module.

See:
https://packaging.python.org/guides/distributing-packages-using-setuptools/
https://github.com/pypa/sampleproject


To build new releases:
    $ pip install --upgrade setuptools-git wheel twine
    $ python setup.py sdist bdist_wheel
To upload new releases:
    create ~/.pypirc as directed here: https://packaging.python.org/guides/distributing-packages-using-setuptools/#create-an-account
    $ twine upload dist/AaronTools-XXX.tar.gz dist/AaronTools-XXX-py3-none-any.whl
"""

from glob import glob
from os import path

from setuptools import find_packages, setup

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

# Get the long description from the README file
with open(path.join(here, "README.md"), encoding="utf-8") as f:
    long_description = f.read()
# find executable scripts
script_files = []
for fname in glob("bin/**/*", recursive=True):
    if path.isfile(fname):
        script_files += [fname]

# Arguments marked as "Required" below must be included for upload to PyPI.
# Fields marked as "Optional" may be commented out.

setup(
    # This is the name of your project. The first time you publish this
    # package, this name will be registered for you. It will determine how
    # users can install this project, e.g.:
    #
    # $ pip install sampleproject
    #
    # And where it will live on PyPI: https://pypi.org/project/sampleproject/
    #
    # There are some restrictions on what makes a valid project name
    # specification here:
    # https://packaging.python.org/specifications/core-metadata/#name
    name="AaronTools",  # Required
    # Versions should comply with PEP 440:
    # https://www.python.org/dev/peps/pep-0440/
    #
    # For a discussion on single-sourcing the version across setup.py and the
    # project code, see
    # https://packaging.python.org/en/latest/single_source_version.html
    version="1.0",  # Required
    # This is a one-line description or tagline of what your project does. This
    # corresponds to the "Summary" metadata field:
    # https://packaging.python.org/specifications/core-metadata/#summary
    description="Tools for measuring and manipulating molecular structures",  # Optional
    # This is an optional longer description of your project that represents
    # the body of text which users will see when they visit PyPI.
    #
    # Often, this is the same as your README, so you can just read it in from
    # that file directly (as we have already done above)
    #
    # This field corresponds to the "Description" metadata field:
    # https://packaging.python.org/specifications/core-metadata/#description-optional
    long_description=long_description,  # Optional
    # Denotes that our long_description is in Markdown; valid values are
    # text/plain, text/x-rst, and text/markdown
    #
    # Optional if long_description is written in reStructuredText (rst) but
    # required for plain-text or Markdown; if unspecified, "applications should
    # attempt to render [the long_description] as text/x-rst; charset=UTF-8 and
    # fall back to text/plain if it is not valid rst" (see link below)
    #
    # This field corresponds to the "Description-Content-Type" metadata field:
    # https://packaging.python.org/specifications/core-metadata/#description-content-type-optional
    long_description_content_type="text/markdown",  # Optional (see note above)
    # This should be a valid link to your project's main homepage.
    #
    # This field corresponds to the "Home-Page" metadata field:
    # https://packaging.python.org/specifications/core-metadata/#home-page-optional
    url="https://github.com/QChASM/AaronTools.py",  # Optional
    # This should be your name or the name of the organization which owns the
    # project.
    author="QChASM",  # Optional
    # This should be a valid email address corresponding to the author listed
    # above.
    author_email="qchasm@uga.edu",  # Optional
    # Classifiers help users find your project by categorizing it.
    #
    # For a list of valid classifiers, see https://pypi.org/classifiers/
    classifiers=[  # Optional
        # How mature is this project? Common values are
        #   3 - Alpha
        #   4 - Beta
        #   5 - Production/Stable
        "Development Status :: 4 - Beta",
        # Indicate who your project is intended for
        "Intended Audience :: Science/Research",
        "Topic :: Scientific/Engineering :: Chemistry",
        # Pick your license as you wish
        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
        # Specify the Python versions you support here. In particular, ensure
        # that you indicate whether you support Python 2, Python 3 or both.
        # These classifiers are *not* checked by 'pip install'. See instead
        # 'python_requires' below.
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.5",
        "Programming Language :: Python :: 3.6",
        "Programming Language :: Python :: 3.7",
        "Programming Language :: Python :: 3.8",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
    ],
    # This field adds keywords for your project which will appear on the
    # project page. What does your project relate to?
    #
    # Note that this is a string of words separated by whitespace, not a list.
    keywords="computational chemistry utility",  # Optional
    # When your source code is in a subdirectory under the project root, e.g.
    # `src/`, it is necessary to specify the `package_dir` argument.
    package_dir={
        "AaronTools": "",
        "AaronTools.test": "test",
        "AaronTools.theory": "theory",
        "AaronTools.utils": "utils",
    },  # Optional
    # You can just specify package directories manually here if your project is
    # simple. Or you can use find_packages().
    #
    # Alternatively, if you just want to distribute a single Python file, use
    # the `py_modules` argument instead as follows, which will expect a file
    # called `my_module.py` to exist:
    #
    #   py_modules=["my_module"],
    #
    packages=[
        "AaronTools",
        "AaronTools.test",
        "AaronTools.theory",
        "AaronTools.utils",
    ],  # Required
    include_package_data=True,
    package_data={
        "AaronTools": [
            "Substituents/*", 
            "Ligands/*", 
            "coordination_complex/*/*/*.csv", 
            "coordination_complex/README.txt", 
            "Rings/*",
            "calculated_bond_lengths.json",
            "LICENSE",
            "config.ini",
        ],
        "AaronTools.test": [
            "test_files/*",
            "test_files/*/*",
            "ref_files/*",
            "ref_files/*/*",
        ],
        "AaronTools.utils": [
            "quad_grids/*",
        ],
        "AaronTools.theory" : [
            "valid_basis_sets/*",
            "valid_methods/*",
        ],
    },
    # Specify which Python versions you support. In contrast to the
    # 'Programming Language' classifiers above, 'pip install' will check this
    # and refuse to install the project if the version does not match. If you
    # do not support Python 2, you can simplify this to '>=3.5' or similar, see
    # https://packaging.python.org/guides/distributing-packages-using-setuptools/#python-requires
    python_requires=">=3.5, <4",
    # This field lists other packages that your project depends on to run.
    # Any package you put here will be installed by pip when your project is
    # installed, so they must be valid existing projects.
    #
    # For an analysis of "install_requires" vs pip's requirements files see:
    # https://packaging.python.org/en/latest/requirements.html
    setup_requires=["setuptools_git"],
    install_requires=["numpy", "scipy"],
    # List additional groups of dependencies here (e.g. development
    # dependencies). Users will be able to install these using the "extras"
    # syntax, for example:
    #
    #   $ pip install sampleproject[dev]
    #
    # Similar to `install_requires` above, these must be valid existing
    # projects.
    extras_require={  # Optional
        "extras": ["pdfminer", "jinja2", "matplotlib"],
    },
    # To provide executable scripts, use entry points in preference to the
    # "scripts" keyword. Entry points provide cross-platform support and allow
    # `pip` to create the appropriate form of executable for the target
    # platform.
    #
    # For example, the following would provide a command called `sample` which
    # executes the function `main` from this package when invoked:
    scripts=script_files,  # Optional
    # List additional URLs that are relevant to your project as a dict.
    #
    # This field corresponds to the "Project-URL" metadata fields:
    # https://packaging.python.org/specifications/core-metadata/#project-url-multiple-use
    #
    # Examples listed include a pattern for specifying where the package tracks
    # issues, where the source is hosted, where to say thanks to the package
    # maintainers, and where to support the project financially. The key is
    # what's used to render the link text on PyPI.
    project_urls={  # Optional
        "Bug Reports": "https://github.com/QChASM/AaronTools.py/issues",
        "Source": "https://github.com/QChASM/AaronTools.py",
    },
)