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setup.py
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setup.py
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# coding=utf-8
from setuptools import setup, Extension
from setuptools.command.build_ext import build_ext
from shutil import which
import io
import os
import re
import sys
import shlex
import subprocess
# CMake arguments
cmake_defines = "-DVIPSTER_PYLIB=YES"
if os.name == 'nt':
# force msys makefile generation
cmake_defines += " -G \"MSYS Makefiles\""
else:
# force static linking
cmake_defines += " -DBUILD_SHARED_LIBS=OFF"
# circumvent hypot definition error in 3.x < 3.7
if sys.version_info.major == 3 and sys.version_info.minor < 7:
cmake_defines += " -DCMAKE_CXX_FLAGS=\"-D_hypot=hypot\""
# find CMake
CMAKE_EXE = os.environ.get('CMAKE_EXE', which('cmake'))
if not CMAKE_EXE:
print('CMake executable not found.'
'Set CMAKE_EXE environment or update your PATH.')
sys.exit(1)
# on windows, find gcc-libraries as long as we cannot build with msvc
if os.name == 'nt':
extralibs = [
('../../vipster',
[t for t in map(which,
['libwinpthread-1.dll',
'libgcc_s_seh-1.dll',
'libgcc_s_dw2-1.dll',
'libstdc++-6.dll',
]) if t])]
else:
extralibs = []
# CMake* classes borrowed from https://github.com/raydouglass/cmake_setuptools
# until this works with other generators/python2
class CMakeExtension(Extension):
"""setuptools.Extension for cmake."""
def __init__(self, name, sourcedir=''):
Extension.__init__(self, name, sources=[])
self.sourcedir = os.path.abspath(sourcedir)
class CMakeBuildExt(build_ext):
"""setuptools build_ext which builds using cmake & make."""
def build_extension(self, ext):
if isinstance(ext, CMakeExtension):
output_dir = os.path.abspath(
os.path.dirname(self.get_ext_fullpath(ext.name)))
build_type = 'Debug' if self.debug else 'Release'
cmake_args = [CMAKE_EXE,
ext.sourcedir,
'-DBUILD_TESTING=OFF',
'-DCMAKE_RUNTIME_OUTPUT_DIRECTORY=' + output_dir,
'-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=' + output_dir,
'-DCMAKE_BUILD_TYPE=' + build_type]
cmake_args.extend(
[x for x in
shlex.split(cmake_defines)
if x])
env = os.environ.copy()
if not os.path.exists(self.build_temp):
os.makedirs(self.build_temp)
subprocess.check_call(cmake_args,
cwd=self.build_temp,
env=env)
subprocess.check_call([CMAKE_EXE, '--build', '.', '-j',
'--target', ext.name],
cwd=self.build_temp,
env=env)
print()
else:
super().build_extension(ext)
# parse and prepare readme
def readfile(arg):
here = os.path.abspath(os.path.dirname(__file__))
with io.open(os.path.join(here, arg)) as f:
return f.read()
readme = readfile('README.md')
readme = re.sub('(INSTALL.md)', r'https://github.com/sgsaenger/'
r'vipster/blob/master/\1', readme)
readme = re.sub('(util/vipster.png)', r'https://raw.githubusercontent.com/'
r'sgsaenger/vipster/master/\1', readme)
setup(name="vipster",
version=re.findall(r'project\(Vipster VERSION ([0-9.]*)',
readfile('CMakeLists.txt'))[0],
author="Sebastian Gsänger",
url="https://github.com/sgsaenger/vipster",
description="A pre- and post-processing toolkit "
"for atomistic simulations.",
long_description=readme,
long_description_content_type="text/markdown",
classifiers=[
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Programming Language :: C++",
"Programming Language :: Python :: Implementation :: CPython",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
],
python_requires='>=3.7',
keywords=['chemistry'],
license="GPL",
ext_modules=[CMakeExtension('pyvipster', '.')],
data_files=extralibs,
cmdclass={'build_ext': CMakeBuildExt},
zip_safe=False,
)