# Setup customisation for gpaw/cuda import os # compiler and linker compiler = 'gcc' mpicompiler = 'mpicc' mpilinker = 'mpicc' extra_compile_args = ['-std=c99', '-mcpu=power8'] # libraries libraries = ['z'] # openblas library_dirs += [os.environ['OPENBLAS_ROOT'] + '/lib'] include_dirs += [os.environ['OPENBLAS_ROOT'] + '/include'] libraries += ['openblas'] # scalapack library_dirs += [os.environ['SCALAPACK_ROOT'] + '/lib'] libraries += ['scalapack'] # libxc library_dirs += [os.environ['LIBXCDIR'] + '/lib'] include_dirs += [os.environ['LIBXCDIR'] + '/include'] libraries += ['xc'] # GPAW defines define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')] define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')] define_macros += [("GPAW_ASYNC",1)] define_macros += [("GPAW_MPI2",1)] define_macros += [('GPAW_CUDA', '1')] # ScaLAPACK scalapack = True # HDF5 hdf5 = False