# Copyright (C) 2006 CSC-Scientific Computing Ltd.# Please see the accompanying LICENSE file for further information.import osimport sysimport reimport distutils.utilfrom distutils.sysconfig import get_config_var, get_config_varsfrom distutils.command.config import configfrom glob import globfrom os.path import joinfrom stat import ST_MTIMEdef check_packages(packages, msg, include_ase, import_numpy): """Check the python version and required extra packages If ASE is not installed, the `packages` list is extended with the ASE modules if they are found.""" if sys.version_info < (2, 3, 0, 'final', 0): raise SystemExit('Python 2.3.1 or later is required!') if import_numpy: try: import numpy except ImportError: raise SystemExit('numpy is not installed!') else: msg += ['* numpy is not installed.', ' "include_dirs" in your customize.py must point to "numpy/core/include".'] try: import Scientific.IO.NetCDF except ImportError: try: import Scientific except ImportError: msg += ['* Scientific is not installed.'] else: msg += ['* Scientific.IO.NetCDF is not installed (the NetCDF', ' C-library is probably missing).'] msg += [' You will not be able to write and read wave functions', ' in the netCDF format.'] if not include_ase: if import_numpy: try: import ase except ImportError: import_ase = True else: import_ase = False else: import_ase = False if include_ase or import_ase: # Find ASE directories: # include_ase works in case: # cd gpaw # top-level gpaw source directory # tar zxf ~/python-ase-3.1.0.846.tar.gz # ln -s python-ase-3.1.0.846/ase . ase_root = 'ase' if include_ase: assert os.path.isdir(ase_root), ase_root+': No such file or directory' ase = [] for root, dirs, files in os.walk(ase_root): if 'CVS' in dirs: dirs.remove('CVS') if '.svn' in dirs: dirs.remove('.svn') if '__init__.py' in files: ase.append(root.replace('/', '.')) if len(ase) == 0: msg += ['* ASE is not installed! You may be able to install', " gpaw, but you can't use it without ASE!"] else: packages += asedef find_file(arg, dir, files): #looks if the first element of the list arg is contained in the list files # and if so, appends dir to to arg. To be used with the os.path.walk if arg[0] in files: arg.append(dir)def get_system_config(define_macros, undef_macros, include_dirs, libraries, library_dirs, extra_link_args, extra_compile_args, runtime_library_dirs, extra_objects, msg, import_numpy): undef_macros += ['NDEBUG'] if import_numpy: import numpy include_dirs += [numpy.get_include()] include_dirs += ['c/libxc'] machine = os.uname()[4] if machine == 'sun4u': # _ # |_ | ||\ | # _||_|| \| # extra_compile_args += ['-Kpic', '-fast'] # Suppress warning from -fast (-xarch=native): f = open('cc-test.c', 'w') f.write('int main(){}\n') f.close() stderr = os.popen3('cc cc-test.c -fast')[2].read() arch = re.findall('-xarch=(\S+)', stderr) os.remove('cc-test.c') if len(arch) > 0: extra_compile_args += ['-xarch=%s' % arch[-1]] # We need the -Bstatic before the -lsunperf and -lfsu: # http://forum.java.sun.com/thread.jspa?threadID=5072537&messageID=9265782 extra_link_args += ['-Bstatic', '-lsunperf', '-lfsu', '-Bdynamic'] cc_version = os.popen3('cc -V')[2].readline().split()[3] if cc_version > '5.6': libraries.append('mtsk') else: extra_link_args.append('-lmtsk') #define_macros.append(('NO_C99_COMPLEX', '1')) msg += ['* Using SUN high performance library'] elif sys.platform == 'aix5': # # o|_ _ _ # ||_)| | | # extra_compile_args += ['-qlanglvl=stdc99'] extra_link_args += ['-bmaxdata:0x80000000', '-bmaxstack:0x80000000'] libraries += ['f', 'lapack', 'essl'] define_macros.append(('GPAW_AIX', '1')) elif machine == 'x86_64': # _ # \/|_||_ |_ |_| # /\|_||_| _ |_| | # extra_compile_args += ['-Wall', '-std=c99'] # Look for ACML libraries: acml = glob('/opt/acml*/g*64/lib') if len(acml) > 0: library_dirs += [acml[-1]] libraries += ['acml'] if acml[-1].find('gfortran') != -1: libraries.append('gfortran') if acml[-1].find('gnu') != -1: libraries.append('g2c') extra_link_args += ['-Wl,-rpath=' + acml[-1]] msg += ['* Using ACML library'] else: libraries += ['blas', 'lapack'] elif machine =='ia64': # _ _ # |_ | o # _||_|| # extra_compile_args += ['-Wall', '-std=c99'] libraries += ['mkl','mkl_lapack64'] elif machine == 'i686': # _ # o|_ |_||_ # ||_||_||_| # extra_compile_args += ['-Wall', '-std=c99'] if 'MKL_ROOT' in os.environ: mklbasedir = [os.environ['MKL_ROOT']] else: mklbasedir = glob('/opt/intel/mkl*') libs = ['libmkl_ia32.a'] if mklbasedir != []: os.path.walk(mklbasedir[0],find_file, libs) libs.pop(0) if libs != []: libs.sort() libraries += ['mkl_lapack', 'mkl_ia32', 'guide', 'pthread', 'mkl']#, 'mkl_def'] library_dirs += libs msg += ['* Using MKL library: %s' % library_dirs[-1]] #extra_link_args += ['-Wl,-rpath=' + library_dirs[-1]] else: atlas = False for dir in ['/usr/lib', '/usr/local/lib']: if glob(join(dir, 'libatlas.a')) != []: atlas = True break if atlas: libraries += ['lapack', 'atlas', 'blas'] library_dirs += [dir] msg += ['* Using ATLAS library'] else: libraries += ['blas', 'lapack'] msg += ['* Using standard lapack'] # add libg2c if available g2c=False for dir in ['/usr/lib', 'usr/local/lib']: if glob(join(dir, 'libg2c.so')) != []: g2c=True break if glob(join(dir, 'libg2c.a')) != []: g2c=True break if g2c: libraries += ['g2c'] elif sys.platform == 'darwin': extra_compile_args += ['-Wall', '-std=c99'] include_dirs += ['/usr/include/malloc'] if glob('/System/Library/Frameworks/vecLib.framework') != []: extra_link_args += ['-framework vecLib'] msg += ['* Using vecLib'] else: libraries += ['blas', 'lapack'] msg += ['* Using standard lapack'] return msgdef get_parallel_config(mpi_libraries,mpi_library_dirs,mpi_include_dirs, mpi_runtime_library_dirs,mpi_define_macros): globals = {} execfile('gpaw/mpi/config.py', globals) mpi = globals['get_mpi_implementation']() if mpi == '': mpicompiler = None elif mpi == 'sun': mpi_include_dirs += ['/opt/SUNWhpc/include'] mpi_libraries += ['mpi'] mpi_library_dirs += ['/opt/SUNWhpc/lib'] mpi_runtime_library_dirs += ['/opt/SUNWhpc/lib'] mpicompiler = get_config_var('CC') elif mpi == 'poe': mpicompiler = 'mpcc_r' else: #Try to use mpicc mpicompiler = 'mpicc' return mpicompilerdef get_scalapack_config(define_macros): # check ScaLapack settings define_macros.append(('GPAW_WITH_SL', '1'))def mtime(path, name, mtimes): """Return modification time. The modification time of a source file is returned. If one of its dependencies is newer, the mtime of that file is returned. This function fails if two include files with the same name are present in different directories."""# global mtimes include = re.compile('^#\s*include "(\S+)"', re.MULTILINE) if mtimes.has_key(name): return mtimes[name] t = os.stat(os.path.join(path, name))[ST_MTIME] for name2 in include.findall(open(os.path.join(path, name)).read()): path2, name22 = os.path.split(name2) if (path2 != ''): name2 = name22 path = os.path.join(path, path2) if name2 != name: t = max(t, mtime(path, name2,mtimes)) mtimes[name] = t return tdef check_dependencies(sources): # Distutils does not do deep dependencies correctly. We take care of # that here so that "python setup.py build_ext" always does the right # thing! mtimes = {} # modification times # Remove object files if any dependencies have changed: plat = distutils.util.get_platform() + '-' + sys.version[0:3] remove = False for source in sources: path, name = os.path.split(source) t = mtime(path + '/', name, mtimes) o = 'build/temp.%s/%s.o' % (plat, source[:-2]) # object file if os.path.exists(o) and t > os.stat(o)[ST_MTIME]: print 'removing', o os.remove(o) remove = True so = 'build/lib.%s/_gpaw.so' % plat if os.path.exists(so) and remove: # Remove shared object C-extension: # print 'removing', so os.remove(so)def test_configuration(): raise NotImplementedErrordef write_configuration(define_macros, include_dirs, libraries, library_dirs, extra_link_args, extra_compile_args, runtime_library_dirs, extra_objects, mpicompiler, mpi_libraries, mpi_library_dirs, mpi_include_dirs, mpi_runtime_library_dirs, mpi_define_macros): # Write the compilation configuration into a file try: out = open('configuration.log', 'w') except IOError, x: print x return print >> out, "Current configuration" print >> out, "libraries", libraries print >> out, "library_dirs", library_dirs print >> out, "include_dirs", include_dirs print >> out, "define_macros", define_macros print >> out, "extra_link_args", extra_link_args print >> out, "extra_compile_args", extra_compile_args print >> out, "runtime_library_dirs", runtime_library_dirs print >> out, "extra_objects", extra_objects if mpicompiler is not None: print >> out print >> out, "Parallel configuration" print >> out, "mpicompiler", mpicompiler print >> out, "mpi_libraries", mpi_libraries print >> out, "mpi_library_dirs", mpi_library_dirs print >> out, "mpi_include_dirs", mpi_include_dirs print >> out, "mpi_define_macros", mpi_define_macros print >> out, "mpi_runtime_library_dirs", mpi_runtime_library_dirs out.close()def build_interpreter(define_macros, include_dirs, libraries, library_dirs, extra_link_args, extra_compile_args, runtime_library_dirs, extra_objects, mpicompiler, mpilinker, mpi_libraries, mpi_library_dirs, mpi_include_dirs, mpi_runtime_library_dirs, mpi_define_macros): #Build custom interpreter which is used for parallel calculations cfgDict = get_config_vars() plat = distutils.util.get_platform() + '-' + sys.version[0:3] cfiles = glob('c/[a-zA-Z_]*.c') + ['c/bmgs/bmgs.c'] cfiles += glob('c/libxc/src/*.c') cfiles2remove = ['c/libxc/src/test.c', 'c/libxc/src/xc_f.c', 'c/libxc/src/work_gga_x.c', 'c/libxc/src/work_lda.c' ] cfiles2remove.append('c/scalapack.c') cfiles2remove.append('c/sl_inverse_cholesky.c') for c2r in glob('c/libxc/src/funcs_*.c'): cfiles2remove.append(c2r) for c2r in cfiles2remove: cfiles.remove(c2r) sources = ['c/bc.c', 'c/localized_functions.c', 'c/mpi.c', 'c/_gpaw.c', 'c/operators.c', 'c/transformers.c', 'c/compiled_WITH_SL.c', 'c/blacs.c'] objects = ' '.join(['build/temp.%s/' % plat + x[:-1] + 'o' for x in cfiles]) if not os.path.isdir('build/bin.%s/' % plat): os.makedirs('build/bin.%s/' % plat) exefile = 'build/bin.%s/' % plat + '/gpaw-python' libraries += mpi_libraries library_dirs += mpi_library_dirs define_macros += mpi_define_macros include_dirs += mpi_include_dirs runtime_library_dirs += mpi_runtime_library_dirs define_macros.append(('PARALLEL', '1')) define_macros.append(('GPAW_INTERPRETER', '1')) macros = ' '.join(['-D%s=%s' % x for x in define_macros]) include_dirs.append(cfgDict['INCLUDEPY']) include_dirs.append(cfgDict['CONFINCLUDEPY']) includes = ' '.join(['-I' + incdir for incdir in include_dirs]) library_dirs.append(cfgDict['LIBPL']) lib_dirs = ' '.join(['-L' + lib for lib in library_dirs]) libs = ' '.join(['-l' + lib for lib in libraries]) libs += ' -lpython%s' % cfgDict['VERSION'] libs = ' '.join([libs, cfgDict['LIBS'], cfgDict['LIBM']]) #Hack taken from distutils to determine option for runtime_libary_dirs if sys.platform[:6] == "darwin": # MacOSX's linker doesn't understand the -R flag at all runtime_lib_option = '-L' elif sys.platform[:5] == "hp-ux": runtime_lib_option = '+s -L' elif os.popen3('mpicc --showme')[1].read()[:3] == "gcc": runtime_lib_option = '-Wl,-R' elif os.popen3('mpicc -show')[1].read()[:3] == "gcc": runtime_lib_option = '-Wl,-R' else: runtime_lib_option = '-R' runtime_libs = ' '.join([ runtime_lib_option + lib for lib in runtime_library_dirs]) if sys.platform == 'aix5': extra_link_args.append(cfgDict['LINKFORSHARED'].replace('Modules', cfgDict['LIBPL'])) elif sys.platform == 'darwin': pass else: extra_link_args.append(cfgDict['LINKFORSHARED']) # Compile the parallel sources for src in sources: obj = 'build/temp.%s/' % plat + src[:-1] + 'o' cmd = ('%s %s %s %s -o %s -c %s ' ) % \ (mpicompiler, macros, ' '.join(extra_compile_args), includes, obj, src) print cmd if "--dry-run" not in sys.argv: error=os.system(cmd) if error != 0: msg = ['* compiling FAILED! Only serial version of code will work.'] break # Link the custom interpreter cmd = ('%s -o %s %s %s %s %s %s %s' ) % \ (mpilinker, exefile, objects, ' '.join(extra_objects), lib_dirs, libs, runtime_libs, ' '.join(extra_link_args)) msg = ['* Building a custom interpreter'] print cmd if "--dry-run" not in sys.argv: error=os.system(cmd) if error != 0: msg += ['* linking FAILED! Only serial version of code will work.'] return error, msg