#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 = 'mpcc' #libraries = [] #libraries += ['gfortran'] #library_dirs = [] #library_dirs += ['/usr/lib/gcc/x86_64-linux-gnu/4.9/'] #include_dirs = [] #include_dirs += [] #extra_link_args = [] #extra_link_args += [] #extra_compile_args = [] #extra_compile_args += ['-fPIC'] #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! # See https://trac.fysik.dtu.dk/projects/gpaw/ticket/230 scalapack = True libraries += ['scalapack-openmpi', 'blacsCinit-openmpi', 'blacs-openmpi'] 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/askhl/install/libxc-2.0.3/include'] extra_link_args += ['/home/askhl/install/libxc-2.0.3/lib/libxc.a', '/usr/lib/gcc/x86_64-linux-gnu/4.9/libgfortran.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')