#!/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)