#User provided customizations for the gpaw setup #Here, one can override the default arguments, or append own #arguments to default ones #To override use the form # libraries = ['somelib','otherlib'] #To append use the form # libraries += ['somelib','otherlib'] compiler = 'mpicc' libraries = ['mkl_intel_lp64' ,'mkl_sequential' ,'mkl_core', 'mkl_lapack', 'mkl_scalapack_lp64', 'mkl_blacs_intelmpi_lp64', 'pthread', 'readline', 'termcap', 'xc' ] #libraries = [] #libraries += [] #library_dirs = [] #library_dirs += [] #include_dirs = [] #include_dirs += [] #extra_link_args = [] #extra_link_args += [] #extra_compile_args = [] #extra_compile_args += [] #runtime_library_dirs = [] #runtime_library_dirs += [] #extra_objects = [] #extra_objects += [] #define_macros = [] #define_macros += [] #mpicompiler = None #mpilinker = None #mpi_libraries = [] #mpi_libraries += [] #mpi_library_dirs = [] #mpi_library_dirs += [] #mpi_include_dirs = [] #mpi_include_dirs += [] #mpi_runtime_library_dirs = [] #mpi_runtime_library_dirs += [] #mpi_define_macros = [] #mpi_define_macros += [] #platform_id = '' #hdf5 = True # Valid values for scalapack are False, or True: # False (the default) - no ScaLapack compiled in # True - ScaLapack compiled in # Warning! At least scalapack 2.0.1 is required! scalapack = False if scalapack: libraries += ['scalapack'] library_dirs += [] define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')] define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')] # In order to link libxc installed in a non-standard location # (e.g.: configure --prefix=/home/user/libxc-2.0.1-1), use: # - static linking: #include_dirs += ['/home/user/libxc-2.0.1-1/include'] #extra_link_args += ['/home/user/libxc-2.0.1-1/lib/libxc.a'] #if 'xc' in libraries: libraries.remove('xc') # - dynamic linking (requires also setting LD_LIBRARY_PATH at runtime): #include_dirs += ['/home/user/libxc-2.0.1-1/include'] #library_dirs += ['/home/user/libxc-2.0.1-1/lib'] #if 'xc' not in libraries: libraries.append('xc')