setup.py

import os, sys
from setuptools import setup, find_packages
from setuptools.command.build_ext import build_ext
from pynep import __version__

DIR = os.path.abspath(os.path.dirname(__file__))
sys.path.append(os.path.join(DIR, "pybind11"))
from pybind11.setup_helpers import Pybind11Extension

del sys.path[-1]


# Avoid a gcc warning below:
# cc1plus: warning: command line option ‘-Wstrict-prototypes’ is valid
# for C/ObjC but not for C++
class BuildExt(build_ext):
    def build_extensions(self):
        # Check if the compiler is a GCC variant
        if self.compiler.compiler_type == "unix":
            if "-Wstrict-prototypes" in self.compiler.compiler_so:
                self.compiler.compiler_so.remove("-Wstrict-prototypes")
            if "-Wsign-compare" in self.compiler.compiler_so:
                self.compiler.compiler_so.remove("-Wsign-compare")
                self.compiler.compiler_so.append("-Wno-sign-compare")
        # Add conditions for other compiler types if necessary
        super().build_extensions()


# generatenew
module_Nep = Pybind11Extension(
    "pynep.nep",
    sources=["nep_cpu/src/pynep.cpp", "nep_cpu/src/nep.cpp"],
    extra_compile_args=["-std=c++11"],
)

with open("README.md") as f:
    long_description = f.read()

setup(
    name="pynep",
    version=__version__,
    author="Fan ZheYong, Wang Junjie",
    author_email="141120108@smail.nju.edu",
    url="https://git.nju.edu.cn/gaaooh/magus",
    packages=find_packages(),
    python_requires=">=3.8",
    install_requires=[
        "numpy>=2.0",
        "ase>=3.18",
    ],
    license="MIT",
    description="PyNEP: Python tools for NEP",
    long_description=long_description,
    long_description_content_type="text/markdown",
    ext_modules=[module_Nep],
    cmdclass={"build_ext": BuildExt},
    # entry_points={"console_scripts": [""]},
)