setup.py

from setuptools import setup, Extension, find_packages
from distutils.sysconfig import get_config_vars
import os


# remove `-Wstrict-prototypes' that is for C not C++
cfg_vars = get_config_vars()
for key, value in cfg_vars.items():
    if type(value) == str and "-Wstrict-prototypes" in value:
        cfg_vars[key] = value.replace("-Wstrict-prototypes", "")


class get_pybind11_includes:
    """Helper class to determine the pybind11 include path

     The purpose of this class is to postpone importing pybind11 until it is actually
     installed, so that the ``get_include()`` method can be invoked.

     see:
     https://github.com/pybind/python_example/blob/master/setup.py
     https://github.com/pybind/python_example/issues/32
     """

    def __init__(self, user=False):
        self.user = user

    def __str__(self):
        import pybind11

        return pybind11.get_include(self.user)


def get_includes():
    return [get_pybind11_includes(), get_pybind11_includes(user=True)]


def get_extra_compile_args():
    return ["-std=c++11"]


sym_fn = Extension(
    "kliff.descriptors.symmetry_function.sf",
    sources=[
        "kliff/descriptors/symmetry_function/sym_fn_bind.cpp",
        "kliff/descriptors/symmetry_function/sym_fn.cpp",
        "kliff/descriptors/symmetry_function/helper.cpp",
    ],
    include_dirs=get_includes(),
    extra_compile_args=get_extra_compile_args(),
    language="c++",
)

bispectrum = Extension(
    "kliff.descriptors.bispectrum.bs",
    sources=[
        "kliff/descriptors/bispectrum/bispectrum_bind.cpp",
        "kliff/descriptors/bispectrum/bispectrum.cpp",
        "kliff/descriptors/bispectrum/helper.cpp",
    ],
    include_dirs=get_includes(),
    extra_compile_args=get_extra_compile_args(),
    language="c++",
)

neighlist = Extension(
    "kliff.neighbor.nl",
    sources=["kliff/neighbor/neighbor_list.cpp", "kliff/neighbor/neighbor_list_bind.cpp"],
    include_dirs=get_includes(),
    extra_compile_args=get_extra_compile_args(),
    language="c++",
)


def get_version(fname=os.path.join("kliff", "__init__.py")):
    with open(fname) as fin:
        for line in fin:
            line = line.strip()
            if "__version__" in line:
                v = line.split("=")[1]
                # stripe white space, and ' or " in string
                if "'" in v:
                    version = v.strip("' ")
                elif '"' in v:
                    version = v.strip('" ')
                break
    return version


kliff_scripts = ["bin/kliff"]


setup(
    name="kliff",
    version=get_version(),
    packages=find_packages(),
    setup_requires=["pybind11"],
    install_requires=["scipy", "pybind11", "pytest"],
    ext_modules=[sym_fn, bispectrum, neighlist],
    scripts=kliff_scripts,
    author="Mingjian Wen",
    author_email="wenxx151@gmail.com",
    url="https://github.com/mjwen/kliff",
    description="KLIFF: KIM-based Learning-Integrated Fitting Framework",
    long_description="KLIFF: KIM-based Learning-Integrated Fitting Framework",
    classifiers=[
        "Programming Language :: Python :: 3.5",
        "Programming Language :: Python :: 3.6",
        "Programming Language :: Python :: 3.7",
        "License :: OSI Approved :: Common Development and Distribution License 1.0 (CDDL-1.0)",
        "Operating System :: OS Independent",
    ],
    zip_safe=False,
)