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setup.py
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setup.py
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#!/usr/bin/env python
# Copyright 2014-2020 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
NAME = 'pyscf-qsdopt'
AUTHOR = 'Pyscf Developer'
AUTHOR_EMAIL = None
DESCRIPTION = 'PySCF extension module qsdopt'
SO_EXTENSIONS = {
}
DEPENDENCIES = ['pyscf', 'numpy']
#######################################################################
# Unless not working, nothing below needs to be changed.
metadata = globals()
import os
import sys
from setuptools import setup, find_namespace_packages, Extension
topdir = os.path.abspath(os.path.join(__file__, '..'))
modules = find_namespace_packages(include=['pyscf.*'])
def guess_version():
for module in modules:
module_path = os.path.join(topdir, *module.split('.'))
for version_file in ['__init__.py', '_version.py']:
version_file = os.path.join(module_path, version_file)
if os.path.exists(version_file):
with open(version_file, 'r') as f:
for line in f.readlines():
if line.startswith('__version__'):
delim = '"' if '"' in line else "'"
return line.split(delim)[1]
raise ValueError("Version string not found")
if not metadata.get('VERSION', None):
VERSION = guess_version()
pyscf_lib_dir = os.path.join(topdir, 'pyscf', 'lib')
def make_ext(pkg_name, srcs,
libraries=[], library_dirs=[pyscf_lib_dir],
include_dirs=[], extra_compile_flags=[],
extra_link_flags=[], **kwargs):
if sys.platform.startswith('darwin'): # OSX
from distutils.sysconfig import get_config_vars
conf_vars = get_config_vars()
conf_vars['LDSHARED'] = conf_vars['LDSHARED'].replace('-bundle', '-dynamiclib')
conf_vars['CCSHARED'] = " -dynamiclib"
conf_vars['EXT_SUFFIX'] = '.dylib'
soname = pkg_name.split('.')[-1]
extra_link_flags = extra_link_flags + ['-install_name', f'@loader_path/{soname}.dylib']
runtime_library_dirs = []
else:
extra_compile_flags = extra_compile_flags + ['-fopenmp']
extra_link_flags = extra_link_flags + ['-fopenmp']
runtime_library_dirs = ['$ORIGIN', '.']
os.path.join(topdir, *pkg_name.split('.')[:-1])
return Extension(pkg_name, srcs,
libraries = libraries,
library_dirs = library_dirs,
include_dirs = include_dirs + library_dirs,
extra_compile_args = extra_compile_flags,
extra_link_args = extra_link_flags,
runtime_library_dirs = runtime_library_dirs,
**kwargs)
settings = {
'name': metadata.get('NAME', None),
'version': VERSION,
'description': metadata.get('DESCRIPTION', None),
'author': metadata.get('AUTHOR', None),
'author_email': metadata.get('AUTHOR_EMAIL', None),
'install_requires': metadata.get('DEPENDENCIES', []),
}
if 'SO_EXTENSIONS' in metadata:
settings['ext_modules'] = [make_ext(k, v) for k, v in SO_EXTENSIONS.items()]
setup(
include_package_data=True,
packages=modules,
**settings
)