From e2e72b14b2756f046eff185ef65d0ff393b383e2 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Tue, 10 May 2016 16:08:58 -0500 Subject: Use new openmp_flag and mpi attributes --- var/spack/repos/builtin/packages/elk/package.py | 39 +++++++++++++++---------- 1 file changed, 23 insertions(+), 16 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/elk/package.py b/var/spack/repos/builtin/packages/elk/package.py index 9367dfdd78..9f36647eb6 100644 --- a/var/spack/repos/builtin/packages/elk/package.py +++ b/var/spack/repos/builtin/packages/elk/package.py @@ -25,6 +25,7 @@ from spack import * import spack + class Elk(Package): '''An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features.''' @@ -58,34 +59,29 @@ class Elk(Package): # Dictionary of configuration options config = { 'MAKE': 'make', - 'F90': join_path(spack.build_env_path, 'f90'), - 'F77': join_path(spack.build_env_path, 'f77'), - 'AR': 'ar', - 'LIB_FFT': 'fftlib.a', - 'SRC_MPI': 'mpi_stub.f90', - 'SRC_OMP': 'omp_stub.f90', - 'SRC_libxc': 'libxcifc_stub.f90', - 'SRC_FFT': 'zfftifc.f90' + 'AR': 'ar' } # Compiler-specific flags flags = '' if self.compiler.name == 'intel': - flags = '-O3 -ip -unroll -no-prec-div -openmp' + flags = '-O3 -ip -unroll -no-prec-div' elif self.compiler.name == 'gcc': - flags = '-O3 -ffast-math -funroll-loops -fopenmp' + flags = '-O3 -ffast-math -funroll-loops' elif self.compiler.name == 'pgi': - flags = '-O3 -mp -lpthread' + flags = '-O3 -lpthread' elif self.compiler.name == 'g95': flags = '-O3 -fno-second-underscore' elif self.compiler.name == 'nag': flags = '-O4 -kind=byte -dusty -dcfuns' elif self.compiler.name == 'xl': - flags = '-O3 -qsmp=omp' + flags = '-O3' config['F90_OPTS'] = flags config['F77_OPTS'] = flags # BLAS/LAPACK support + # Note: BLAS/LAPACK must be compiled with OpenMP support + # if the +openmp variant is chosen blas = 'blas.a' lapack = 'lapack.a' if '+blas' in spec: @@ -98,16 +94,25 @@ class Elk(Package): if '+fft' in spec: config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so') config['SRC_FFT'] = 'zfftifc_fftw.f90' + else: + config['LIB_FFT'] = 'fftlib.a' + config['SRC_FFT'] = 'zfftifc.f90' # MPI support if '+mpi' in spec: - config.pop('SRC_MPI') - config['F90'] = join_path(spec['mpi'].prefix.bin, 'mpif90') - config['F77'] = join_path(spec['mpi'].prefix.bin, 'mpif77') + config['F90'] = join_path(spec['mpi'].mpifc) + config['F77'] = join_path(spec['mpi'].mpif77) + else: + config['F90'] = join_path(spack.build_env_path, 'f90'), + config['F77'] = join_path(spack.build_env_path, 'f77'), + config['SRC_MPI'] = 'mpi_stub.f90' # OpenMP support if '+openmp' in spec: - config.pop('SRC_OMP') + config['F90_OPTS'] += ' ' + self.compiler.openmp_flag + config['F77_OPTS'] += ' ' + self.compiler.openmp_flag + else: + config['SRC_OMP'] = 'omp_stub.f90' # Libxc support if '+libxc' in spec: @@ -120,6 +125,8 @@ class Elk(Package): 'libxc.f90', 'libxcifc.f90' ]) + else: + config['SRC_libxc'] = 'libxcifc_stub.f90' # Write configuration options to include file with open('make.inc', 'w') as inc: -- cgit v1.2.3-60-g2f50