# """ setup.py: Used for building python wrappers for Simbios' OpenMM library. """ __author__ = "Randall J. Radmer" __version__ = "1.0" import os, sys, platform, glob, shutil import struct from distutils.core import setup MAJOR_VERSION_NUM='1' MINOR_VERSION_NUM='1' BUILD_INFO='1' def uninstall(): save_path=sys.path[:] sys.path=['scripts'] for item in save_path: if item!='.' and item!=os.getcwd(): sys.path.append(item) import uninstallSimtkPackage as uninstall uninstall.main(verbose=True) sys.path=save_path def fail_mac64(): s=""" Error: You are using a 64 bit version of Python, which is not currently supported by the NVIDIA drivers. If you are using Snow Leopard (where the default is 64 bit Python 2.6) you might try building a local, 32 bit version of Python 2.6, or telling the OS to use a 32 bit version of Python2.6 or you could use the existing 2.5 version of Python (python2.5, which is 32 bit). The folder containing this script also contains a file called README_MAC_64bit.txt with additional details """ sys.stdout.write("%s\n" % s) sys.exit(1) def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM, minor_version_num=MINOR_VERSION_NUM, build_info=BUILD_INFO): from distutils.core import Extension setupKeywords = {} setupKeywords["name"] = "PyOpenMM" setupKeywords["version"] = "%s.%s.%s" % (major_version_num, minor_version_num, build_info) setupKeywords["author"] = "Randall J. Radmer" setupKeywords["author_email"] = "radmer@stanford.edu" setupKeywords["license"] = \ "Python Software Foundation License (BSD-like)" setupKeywords["url"] = "https://simtk.org/home/pyopenmm" setupKeywords["download_url"] = "https://simtk.org/home/pyopenmm" setupKeywords["packages"] = ["simtk", "simtk.unit", "simtk.cuda", "simtk.chem", "simtk.chem.openmm", "simtk.chem.openmm.amber", "simtk.chem.openmm.extras"] setupKeywords["data_files"] = [] setupKeywords["package_data"] = {"simtk" : [], "simtk.unit" : [], "simtk.cuda" : [], "simtk.chem" : [], "simtk.chem.openmm" : [], "simtk.chem.openmm.amber" : [], "simtk.chem.openmm.extras" : []} setupKeywords["platforms"] = ["Linux", "Mac OS X", "Windows"] setupKeywords["description"] = \ "Python wrapper for OpenMM (a C++ MD package)" setupKeywords["long_description"] = \ """OpenMM is a library which provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding (https://simtk.org/home/openmm). This Python package gives access to the OpenMM API. """ define_macros = [('MAJOR_VERSION', major_version_num), ('MINOR_VERSION', minor_version_num)] libraries=['OpenMM', 'OpenMMFreeEnergy'] if 'OPENMM_USE_DEBUG_LIBS' in os.environ: if platform.system() == "Windows": raise Exception("use of OpenMM debug libs not supported on Win OS") else: sys.stdout.write("WARNING: using debug libs:\n") for ii in range(len(libraries)): libraries[ii]="%s_d" % libraries[ii] sys.stdout.write("%s\n" % libraries[ii]) openmm_include_path = os.getenv('OPENMM_INCLUDE_PATH') if not openmm_include_path: openmm_include_path = os.path.join("OpenMM", 'include') openmm_lib_path = os.getenv('OPENMM_LIB_PATH') if openmm_lib_path: check_for_existing_swig_lib=False else: check_for_existing_swig_lib=True runtime_library_dirs=[] extra_compile_args=[] extra_link_args=[] must_fix_mac_install_names = False if platform.system() == "Windows": libPrefix = "" libExtList = ["dll", "lib"] libExtPython = "pyd" if not openmm_lib_path: openmm_lib_path=os.path.join("OpenMM", 'win', 'OpenMM') define_macros.append( ('WIN32', None) ) define_macros.append( ('_WINDOWS', None) ) define_macros.append( (' _MSC_VER', None) ) else: if platform.system() == 'Darwin': if struct.calcsize("P")==8: fail_mac64() macVersion = [int(x) for x in platform.mac_ver()[0].split('.')] if tuple(macVersion) < (10, 6): os.environ['MACOSX_DEPLOYMENT_TARGET']='10.5' extra_compile_args.append("-m32") extra_link_args.append('-Wl,-rpath,@loader_path/OpenMM') libPrefix = "lib" libExtList = ["dylib"] libExtPython = "so" if openmm_lib_path: must_fix_mac_install_names = True else: openmm_lib_path=os.path.join("OpenMM", 'leopard', 'OpenMM') else: runtime_library_dirs.append('$ORIGIN/OpenMM') libPrefix = "lib" libExtList = ["so"] libExtPython = "so" if not openmm_lib_path: arch = platform.architecture()[0] if arch=='32bit': openmm_lib_path=os.path.join("OpenMM", 'linux', 'OpenMM') elif arch=='64bit': openmm_lib_path=os.path.join("OpenMM", 'linux64', 'OpenMM') else: s="%s platforms are not currently supported" % arch raise Exception(s) # Copy the appropriate OpenMM and wrapper libs into the source area. # This is an ugly hack, # but works for installs, building sdist, # building windows bdist, etc. top_lib_path=os.path.join('simtk', 'chem', 'openmm') build_wrappers = True if check_for_existing_swig_lib: swig_lib_name = '_openmm.%s' % libExtPython swig_lib_path=os.path.join(openmm_lib_path, '..', swig_lib_name) if os.path.exists(swig_lib_path): build_wrappers = False shutil.copy(swig_lib_path, top_lib_path) setupKeywords["package_data"]['simtk.chem.openmm'].append(swig_lib_name) pluginDestDir=os.path.join(top_lib_path, 'OpenMM', 'plugins') if not os.path.exists(pluginDestDir): os.makedirs(pluginDestDir) elif not os.path.isdir(pluginDestDir): raise IOError("file named 'plugins' not allowed: %s" % pluginDestDir) openmm_libs=[] if platform.system() == "Windows": extra_lib_dir="" else: extra_lib_dir="OpenMM" extra_lib_path=os.path.join(top_lib_path, extra_lib_dir) for lib_name in libraries: for libExt in libExtList: openmm_lib_name="%s%s.%s" % (libPrefix, lib_name, libExt) shutil.copy(os.path.join(openmm_lib_path, openmm_lib_name), extra_lib_path) openmm_libs.append(os.path.join(extra_lib_dir, openmm_lib_name)) openmm_plugins_path=os.path.join(openmm_lib_path, 'plugins') openmm_plugins=[] pluginFiles=[] for libExt in libExtList: pathname = os.path.join(openmm_plugins_path, "*.%s" % (libExt)) pluginFiles.extend(glob.glob(pathname)) for pluginFile in pluginFiles: shutil.copy(pluginFile, pluginDestDir) newFile = os.path.join('OpenMM', 'plugins', os.path.split(pluginFile)[-1]) openmm_plugins.append(newFile) for filename in openmm_libs+openmm_plugins: setupKeywords["package_data"]['simtk.chem.openmm'].append(filename) # Stupid Mac libraries... if must_fix_mac_install_names: import fixInstallNames (returnErr, log_string) = fixInstallNames.fix_mac_install_names( top_lib_path, openmm_libs, openmm_plugins) if returnErr!=0: sys.stdout.write("Problem running Mac's install_name_tool: %d\n" % returnErr) sys.stdout.write(log_string) library_dirs=[extra_lib_path] if os.getenv('LD_LIBRARY_PATH'): for item in os.getenv('LD_LIBRARY_PATH').split(":"): if item: library_dirs.append(item) include_dirs=[openmm_include_path] if build_wrappers: setupKeywords["ext_modules"] = [ Extension(name = "simtk.chem.openmm._openmm", sources = ["src/swig_doxygen/OpenMMSwig.cxx"], include_dirs = include_dirs, define_macros = define_macros, library_dirs = library_dirs, libraries = libraries, runtime_library_dirs = runtime_library_dirs, extra_compile_args=extra_compile_args, extra_link_args=extra_link_args, ) ] return setupKeywords def main(): if sys.version_info < (2, 5): s="ERROR: PyOpenMM requires Python 2.5 or better.\n" sys.stdout.write(s) sys.stdout.write("Exiting\n") sys.exit(1) if sys.version_info >= (3,): s="ERROR: PyOpenMM has not been tested with Python 3.0 or higher.\n" sys.stdout.write(s) sys.stdout.write("Exiting\n") sys.exit(1) if platform.system() == 'Darwin': #productVersion=os.popen('sw_vers -productVersion').readline() #macVersion=[int(x) for x in productVersion.split('.')[:2]] #if tuple(macVersion)<(10, 5): macVersion = [int(x) for x in platform.mac_ver()[0].split('.')] if tuple(macVersion) < (10, 5): s="ERROR: PyOpenMM requires Mac OS X Leopard (10.5) or better.\n" sys.stdout.write(s) sys.stdout.write("Exiting\n") sys.exit(1) uninstall() setupKeywords=buildKeywordDictionary() setup(**setupKeywords) if __name__ == '__main__': main()