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setup.py
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setup.py
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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="[email protected]",
url="https://git.nju.edu.cn/gaaooh/magus",
packages=find_packages(),
python_requires=">=3.8",
install_requires=[
"numpy<1.22.0", # numba not support numpy >= 1.22.0
"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": [""]},
)