# Setup customisation for gpaw/cuda import os # compiler and linker compiler = './gcc.py' mpicompiler = './gcc.py' mpilinker = 'cc' extra_compile_args = ['-std=c99', '-fopenmp-simd'] # libraries libraries = ['z'] # cuda library_dirs += [os.environ['CUDATOOLKIT_HOME'] + '/lib64', './c/cuda'] include_dirs += [os.environ['CUDATOOLKIT_HOME'] + '/include'] libraries += ['gpaw-cuda', 'cublas', 'cudart', 'stdc++'] # 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