setup.py

"""
MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
"""

import os
import subprocess
from distutils.spawn import find_executable

from setuptools import find_packages, setup

########################################
NAME = "MoSDeF-GOMC"
VERSION = "1.0.0"
ISRELEASED = True
if ISRELEASED:
    __version__ = VERSION
else:
    __version__ = VERSION + ".dev0"
########################################


def proto_procedure():
    # Find the Protocol Compiler and compile protocol buffers
    # Only compile if a protocompiler is found, otherwise don't do anything
    if "PROTOC" in os.environ and os.path.exists(os.environ["PROTOC"]):
        protoc = os.environ["PROTOC"]
    elif os.path.exists("../src/protoc"):
        protoc = "../src/protoc"
    elif os.path.exists("../src/protoc.exe"):
        protoc = "../src/protoc.exe"
    elif os.path.exists("../vsprojects/Debug/protoc.exe"):
        protoc = "../vsprojects/Debug/protoc.exe"
    elif os.path.exists("../vsprojects/Release/protoc.exe"):
        protoc = "../vsprojects/Release/protoc.exe"
    else:
        protoc = find_executable("protoc")
        if protoc is None:
            protoc = find_executable("protoc.exe")

    if protoc is not None:
        compile_proto(protoc)


def compile_proto(protoc):
    protoc_command = [
        protoc,
        "-I=mosdef_gomc/formats/",
        "--python_out=mosdef_gomc/formats/",
        "compound.proto",
    ]
    subprocess.call(protoc_command)


if __name__ == "__main__":

    proto_procedure()

    setup(
        name=NAME,
        version=__version__,
        description=__doc__.split("\n"),
        long_description=__doc__,
        author="",
        author_email="",
        url="https://github.com/GOMC-WSU/MoSDeF-GOMC",
        download_url="https://github.com/GOMC-WSU/MoSDeF-GOMC/tarball/{}".format(
            __version__
        ),
        packages=find_packages(),
        package_data={
            "MoSDeF-GOMC": [
                "utils/reference/*.{pdb,mol2}",
                "lib/*.{pdb,mol2}",
            ]
        },
        package_dir={"MoSDeF-GOMC": "MoSDeF-GOMC"},
        include_package_data=True,
        license="MIT",
        zip_safe=False,
        keywords="MoSDeF-GOMC",
        classifiers=[
            "Development Status :: 0 - 1",
            "Intended Audience :: Science/Research",
            "Intended Audience :: Developers",
            "License :: OSI Approved :: MIT Open Source License",
            "Natural Language :: English",
            "Programming Language :: Python",
            "Programming Language :: Python :: 3",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Operating System :: Unix",
        ],
    )