setup.py

import os
import setuptools
import multiprocessing
from setuptools import setup, Extension
from setuptools.command.build_ext import build_ext
from distutils import log
import subprocess
import re
import shlex
import sys

# parse version number from _version.py without importing flare
VERSIONFILE="flare/_version.py"
verstrline = open(VERSIONFILE, "rt").read()
VSRE = r"^__version__ = ['\"]([^'\"]*)['\"]"
mo = re.search(VSRE, verstrline, re.M)
if mo:
    verstr = mo.group(1)
else:
    raise RuntimeError("Unable to find version string in %s." % (VERSIONFILE,))

# get description and dependencies
with open("README.md", "r") as fh:
    long_description = fh.read()

with open("requirements.txt", "r") as fh:
    dependencies = fh.readlines()


# Poor man's command-line options parsing
def steal_cmake_flags(args):
    """
    Extracts CMake-related arguments from ``args``. ``args`` is a list of
    strings usually equal to ``sys.argv``. All arguments of the form
    ``--cmake-args=...`` are extracted (i.e. removed from ``args``!) and
    accumulated. If there are no arguments of the specified form,
    ``FLARE_CMAKE_FLAGS`` environment variable is used instead.
    """
    _ARG_PREFIX = "--cmake-args="

    def _unquote(x):
        m = re.match(r"'(.*)'", x)
        if m:
            return m.group(1)
        m = re.match(r'"(.*)"', x)
        if m:
            return m.group(1)
        return x

    stolen_args = [x for x in args if x.startswith(_ARG_PREFIX)]
    for x in stolen_args:
        args.remove(x)

    if len(stolen_args) > 0:
        cmake_args = sum(
            (shlex.split(_unquote(x[len(_ARG_PREFIX) :])) for x in stolen_args), []
        )
    else:
        try:
            cmake_args = shlex.split(os.environ["FLARE_CMAKE_FLAGS"])
        except KeyError:
            cmake_args = []
    return cmake_args


"""
A list of arguments to be passed to the configuration step of CMake.
"""
_CMAKE_FLAGS = steal_cmake_flags(sys.argv)


class CMakeExtension(Extension):
    def __init__(self, name, sourcedir=""):
        Extension.__init__(self, name, sources=[])
        self.sourcedir = os.path.abspath(sourcedir)


def _have_ninja():
    """
    Returns `True` if the [ninja](https://ninja-build.org/) build system is
    available on the system.
    """
    with open(os.devnull, "wb") as devnull:
        try:
            subprocess.check_call("ninja --version".split(), stdout=devnull)
        except OSError:
            return False
        else:
            return True


def _generator_specified(args):
    """
    Returns `True` if `-G` flag was given to CMake.
    """
    for _ in filter(lambda f: f.startswith("-G"), args):
        return True
    return False


class CMakeBuild(build_ext):
    """
    We extend setuptools to support building extensions with CMake. An
    extension is built with CMake if it inherits from ``CMakeExtension``.
    """

    def build_extension(self, ext):
        if isinstance(ext, CMakeExtension):  # Building with CMake
            cwd = os.getcwd()
            # Create a directory for building out-of-source
            if not os.path.exists(self.build_temp):
                os.makedirs(self.build_temp)
            # lib_dir is the directory, where the shared libraries will be
            # stored (it will probably be different from the build_temp
            # directory so that setuptools find the libraries)
            lib_dir = os.path.abspath(os.path.dirname(self.get_ext_fullpath(ext.name)))
            if not os.path.exists(lib_dir):
                os.makedirs(lib_dir)
            # Options to pass to CMake during configuration
            cmake_args = _CMAKE_FLAGS
            cmake_args.append(
                "-DFLARE_PYTHON_VERSION={}.{}.{}".format(*sys.version_info[:3])
            )
            cmake_args.append("-DCMAKE_LIBRARY_OUTPUT_DIRECTORY={}".format(lib_dir))
            if not _generator_specified(cmake_args) and _have_ninja():
                cmake_args.append("-GNinja")

            def _decode(x):
                if sys.version_info >= (3, 0):
                    return x.decode()
                else:
                    return x

            # Building
            os.chdir(self.build_temp)
            try:
                # Configuration step
                output = subprocess.check_output(
                    ["cmake", ext.sourcedir] + cmake_args, stderr=subprocess.STDOUT
                )
                if self.distribution.verbose:
                    log.info(_decode(output))
                if not self.distribution.dry_run:
                    # Build step
                    n_procs = "{}".format(multiprocessing.cpu_count() * 2)
                    output = subprocess.check_output(
                        ["cmake", "--build", ".", "--parallel", n_procs],
                        stderr=subprocess.STDOUT,
                    )
                    if self.distribution.verbose:
                        log.info(_decode(output))
            except subprocess.CalledProcessError as e:
                if hasattr(ext, "optional"):
                    if not ext.optional:
                        self.warn(_decode(e.output))
                        raise
                    self.warn(
                        'building extension "{}" failed:\n{}'.format(
                            ext.name, _decode(e.output)
                        )
                    )
                else:
                    self.warn(_decode(e.output))
                    raise
            os.chdir(cwd)
        else:  # Fall back to the default method
            if sys.version_info >= (3, 0):
                super().build_extension(ext)
            else:
                super(build_ext, self).build_extension(ext)

setuptools.setup(
    name="mir-flare",
    packages=setuptools.find_packages(exclude=["tests"]),
    version=verstr,
    author="Materials Intelligence Research",
    author_email="mir@g.harvard.edu",
    description="Fast Learning of Atomistic Rare Events",
    ext_modules=[CMakeExtension("flare.bffs.sgp._C_flare")],
    cmdclass=dict(build_ext=CMakeBuild),
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/mir-group/flare",
    python_requires=">=3.6",
    install_requires=dependencies,
    license="MIT",
    classifiers=[
        "License :: OSI Approved :: MIT License",
        "Topic :: Scientific/Engineering :: Physics",
        "Topic :: Scientific/Engineering :: Artificial Intelligence",
        "Development Status :: 4 - Beta",
    ],
    entry_points = {
        "console_scripts": ["flare-otf=flare.scripts.otf_train:main"],
    }
)