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#!/usr/bin/env python
# Installation script for pyobjcryst
"""pyobjcryst - Python bindings to ObjCryst++ Object-Oriented Crystallographic
Library
Packages: pyobjcryst
"""
import os
from os.path import join as pjoin
import re
import sys
import glob
import platform
from setuptools import setup
from setuptools import Extension
import numpy as np
# Use this version when git data are not available as in a git zip archive.
# Update when tagging a new release.
FALLBACK_VERSION = '2024.2.1'
# define extension arguments here
ext_kws = {
'libraries': ['ObjCryst'],
'extra_compile_args': ['-std=c++11', '-DBOOST_ERROR_CODE_HEADER_ONLY', '-DREAL=double'],
'extra_link_args': [],
'include_dirs': [np.get_include()],
'library_dirs': []
}
if platform.system() == 'Windows':
ext_kws['extra_compile_args'] = ['-DBOOST_ERROR_CODE_HEADER_ONLY', '-DREAL=double']
if 'CONDA_PREFIX' in os.environ:
ext_kws['include_dirs'] += [pjoin(os.environ['CONDA_PREFIX'], 'include'),
pjoin(os.environ['CONDA_PREFIX'], 'Library', 'include')]
ext_kws['library_dirs'] += [pjoin(os.environ['CONDA_PREFIX'], 'Library', 'lib'),
pjoin(os.environ['CONDA_PREFIX'], 'Library', 'bin'),
pjoin(os.environ['CONDA_PREFIX'], 'libs')]
ext_kws['libraries'] = ['libObjCryst']
elif platform.system() == 'Darwin':
ext_kws['extra_compile_args'] += ['-fno-strict-aliasing']
# determine if we run with Python 3.
PY3 = (sys.version_info[0] == 3)
# Figure out the tagged name of boost_python library.
def get_boost_libraries():
"""Check for installed boost_python shared library.
Returns list of required boost_python shared libraries that are installed
on the system. If required libraries are not found, an Exception will be
thrown.
"""
baselib = "boost_python"
major, minor = (str(x) for x in sys.version_info[:2])
pytags = [major + minor, major, '']
mttags = ['', '-mt']
boostlibtags = [(pt + mt) for mt in mttags for pt in pytags] + ['']
from ctypes.util import find_library
for tag in boostlibtags:
lib = baselib + tag
found = find_library(lib)
if found: break
# Show warning when library was not detected.
if not found:
import platform
import warnings
ldevname = 'LIBRARY_PATH'
if platform.system() == 'Darwin':
ldevname = 'DYLD_FALLBACK_LIBRARY_PATH'
wmsg = ("Cannot detect name suffix for the %r library. "
"Consider setting %s.") % (baselib, ldevname)
warnings.warn(wmsg)
libs = [lib]
return libs
def create_extensions():
"Initialize Extension objects for the setup function."
blibs = [n for n in get_boost_libraries()
if not n in ext_kws['libraries']]
ext_kws['libraries'] += blibs
ext = Extension('pyobjcryst._pyobjcryst',
glob.glob("src/extensions/*.cpp"),
**ext_kws)
return [ext]
# versioncfgfile holds version data for git commit hash and date.
# It must reside in the same directory as version.py.
MYDIR = os.path.dirname(os.path.abspath(__file__))
versioncfgfile = os.path.join(MYDIR, 'src/pyobjcryst/version.cfg')
gitarchivecfgfile = os.path.join(MYDIR, '.gitarchive.cfg')
def gitinfo():
from subprocess import Popen, PIPE
kw = dict(stdout=PIPE, cwd=MYDIR, universal_newlines=True)
proc = Popen(['git', 'describe', '--match=v[[:digit:]]*', '--tags'], **kw)
desc = proc.stdout.read()
proc = Popen(['git', 'log', '-1', '--format=%H %ct %ci'], **kw)
glog = proc.stdout.read()
rv = {}
rv['version'] = '.post'.join(desc.strip().split('-')[:2]).lstrip('v')
rv['commit'], rv['timestamp'], rv['date'] = glog.strip().split(None, 2)
return rv
def getversioncfg():
if PY3:
from configparser import RawConfigParser
else:
from ConfigParser import RawConfigParser
vd0 = dict(version=FALLBACK_VERSION, commit='', date='', timestamp=0)
# first fetch data from gitarchivecfgfile, ignore if it is unexpanded
g = vd0.copy()
cp0 = RawConfigParser(vd0)
cp0.read(gitarchivecfgfile)
if len(cp0.get('DEFAULT', 'commit')) > 20:
g = cp0.defaults()
mx = re.search(r'\btag: v(\d[^,]*)', g.pop('refnames'))
if mx:
g['version'] = mx.group(1)
# then try to obtain version data from git.
# gitdir = os.path.join(MYDIR, '.git')
# if os.path.exists(gitdir) or 'GIT_DIR' in os.environ:
# try:
# g = gitinfo()
# except OSError:
# pass
# finally, check and update the active version file
cp = RawConfigParser()
cp.read(versioncfgfile)
d = cp.defaults()
rewrite = not d or (g['commit'] and (
g['version'] != d.get('version') or g['commit'] != d.get('commit')))
if rewrite:
cp.set('DEFAULT', 'version', g['version'])
cp.set('DEFAULT', 'commit', g['commit'])
cp.set('DEFAULT', 'date', g['date'])
cp.set('DEFAULT', 'timestamp', g['timestamp'])
with open(versioncfgfile, 'w') as fp:
cp.write(fp)
return cp
versiondata = getversioncfg()
with open(os.path.join(MYDIR, 'README.rst')) as fp:
long_description = fp.read()
# define distribution
setup_args = dict(
name="pyobjcryst",
version=versiondata.get('DEFAULT', 'version'),
author="Simon J.L. Billinge",
author_email="sb2896@columbia.edu",
maintainer='Vincent-Favre-Nicolin',
maintainer_email='favre@esrf.fr',
description="Python bindings to the ObjCryst++ library.",
long_description=long_description,
long_description_content_type='text/x-rst',
license="BSD-style license",
url="https://github.com/diffpy/pyobjcryst",
# Required python packages
install_requires=['numpy', 'packaging'],
extras_require={'gui': ['ipywidgets', 'jupyter', 'matplotlib', 'ipympl', 'py3dmol>=2.0.1'],
'doc': ['sphinx', 'm2r2', 'sphinx_py3doc_enhanced_theme',
'nbsphinx', 'nbsphinx-link']},
# What we're installing
packages=['pyobjcryst', 'pyobjcryst.tests'],
package_dir={'': 'src'},
test_suite='pyobjcryst.tests',
include_package_data=True,
zip_safe=False,
keywords="objcryst atom structure crystallography powder diffraction",
classifiers=[
# List of possible values at
# http://pypi.python.org/pypi?:action=list_classifiers
'Development Status :: 5 - Production/Stable',
'Environment :: Console',
'Intended Audience :: Developers',
'Intended Audience :: Education',
'Intended Audience :: Science/Research',
'License :: OSI Approved :: BSD License',
'Operating System :: MacOS :: MacOS X',
'Operating System :: POSIX',
'Operating System :: Unix',
'Programming Language :: C++',
'Programming Language :: Python :: 3.8',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
'Programming Language :: Python :: 3.12',
'Programming Language :: Python :: 3.13',
'Topic :: Scientific/Engineering :: Chemistry',
'Topic :: Scientific/Engineering :: Physics',
'Topic :: Software Development :: Libraries',
],
)
if __name__ == '__main__':
setup_args['ext_modules'] = create_extensions()
setup(**setup_args)
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