setup.py

"""mBuild: A hierarchical, component based molecule builder.

With just a few lines of mBuild code, you can assemble reusable components into
complex molecular systems for molecular dynamics simulations. mBuild is
designed to minimize or even eliminate the need to explicitly translate and
orient components when building systems: you simply tell it to connect two
pieces! mBuild also keeps track of the system's topology so you don't have to
worry about manually defining bonds when constructing chemically bonded
structures from smaller components.
"""

import os
import subprocess
from distutils.spawn import find_executable

from setuptools import find_packages, setup

#####################################
NAME = "mbuild"
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
    # Taken from https://github.com/protocolbuffers/protobuf/blob/fcfc47d405113b59bd43c2e54daf5d9fe5c44593/python/setup.py
    # 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=mbuild/formats/",
        "--python_out=mbuild/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="Janos Sallai, Christoph Klein",
        author_email="janos.sallai@vanderbilt.edu, christoph.klein@vanderbilt.edu",
        url="https://github.com/mosdef-hub/mbuild",
        download_url="https://github.com/mosdef-hub/mbuild/tarball/{}".format(
            __version__
        ),
        packages=find_packages(),
        package_data={
            "mbuild": ["utils/reference/*.{pdb,mol2}", "lib/*.{pdb,mol2}"]
        },
        entry_points={
            "mbuild.plugins": [
                "Alkane = mbuild.lib.recipes.alkane:Alkane",
                "Monolayer = mbuild.lib.recipes.monolayer:Monolayer",
                "Polymer = mbuild.lib.recipes.polymer:Polymer",
                "SilicaInterface = mbuild.lib.recipes.silica_interface:SilicaInterface",
                "TiledCompound = mbuild.lib.recipes.tiled_compound:TiledCompound",
            ]
        },
        package_dir={"mbuild": "mbuild"},
        include_package_data=True,
        license="MIT",
        zip_safe=False,
        keywords="mbuild",
        classifiers=[
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "Intended Audience :: Developers",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Programming Language :: Python",
            "Programming Language :: Python :: 3",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Operating System :: Microsoft :: Windows",
            "Operating System :: POSIX",
            "Operating System :: Unix",
            "Operating System :: MacOS",
        ],
    )