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Merge pull request #932 from adamjstewart/features/elk

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Elk: Use new openmp_flag and mpi attributes
This commit is contained in:
Todd Gamblin 2016-05-12 09:05:41 -07:00
commit d9cc1f85a5
1 changed files with 46 additions and 34 deletions
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80
var/spack/repos/builtin/packages/elk/package.py
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@ -22,8 +22,9 @@
# License along with this program; if not, write to the Free Software # License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
############################################################################## ##############################################################################
from spack import *
import spack import spack
from spack import *
class Elk(Package): class Elk(Package):
'''An all-electron full-potential linearised augmented-plane wave '''An all-electron full-potential linearised augmented-plane wave
@ -35,79 +36,90 @@ class Elk(Package):
version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592') version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592')
# Elk provides these libraries, but allows you to specify your own # Elk provides these libraries, but allows you to specify your own
variant('blas', default=True, description='Build with custom BLAS library') variant('blas', default=True,
variant('lapack', default=True, description='Build with custom LAPACK library') description='Build with custom BLAS library')
variant('fft', default=True, description='Build with custom FFT library') variant('lapack', default=True,
description='Build with custom LAPACK library')
variant('fft', default=True,
description='Build with custom FFT library')
# Elk does not provide these libraries, but allows you to use them # Elk does not provide these libraries, but allows you to use them
variant('mpi', default=True, description='Enable MPI parallelism') variant('mpi', default=True,
variant('openmp', default=True, description='Enable OpenMP support') description='Enable MPI parallelism')
variant('libxc', default=True, description='Link to Libxc functional library') variant('openmp', default=True,
description='Enable OpenMP support')
variant('libxc', default=True,
description='Link to Libxc functional library')
depends_on('blas', when='+blas') depends_on('blas', when='+blas')
depends_on('lapack', when='+lapack') depends_on('lapack', when='+lapack')
depends_on('fftw', when='+fft') depends_on('fftw', when='+fft')
depends_on('mpi', when='+mpi') depends_on('mpi@2:', when='+mpi')
depends_on('libxc', when='+libxc') depends_on('libxc', when='+libxc')
# Cannot be built in parallel # Cannot be built in parallel
parallel = False parallel = False
def configure(self, spec): def configure(self, spec):
# Dictionary of configuration options # Dictionary of configuration options
config = { config = {
'MAKE': 'make', 'MAKE': 'make',
'F90': join_path(spack.build_env_path, 'f90'), 'AR': 'ar'
'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'
} }
# Compiler-specific flags # Compiler-specific flags
flags = '' flags = ''
if self.compiler.name == 'intel': 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': elif self.compiler.name == 'gcc':
flags = '-O3 -ffast-math -funroll-loops -fopenmp' flags = '-O3 -ffast-math -funroll-loops'
elif self.compiler.name == 'pgi': elif self.compiler.name == 'pgi':
flags = '-O3 -mp -lpthread' flags = '-O3 -lpthread'
elif self.compiler.name == 'g95': elif self.compiler.name == 'g95':
flags = '-O3 -fno-second-underscore' flags = '-O3 -fno-second-underscore'
elif self.compiler.name == 'nag': elif self.compiler.name == 'nag':
flags = '-O4 -kind=byte -dusty -dcfuns' flags = '-O4 -kind=byte -dusty -dcfuns'
elif self.compiler.name == 'xl': elif self.compiler.name == 'xl':
flags = '-O3 -qsmp=omp' flags = '-O3'
config['F90_OPTS'] = flags config['F90_OPTS'] = flags
config['F77_OPTS'] = flags config['F77_OPTS'] = flags
# BLAS/LAPACK support # BLAS/LAPACK support
# Note: BLAS/LAPACK must be compiled with OpenMP support
# if the +openmp variant is chosen
blas = 'blas.a' blas = 'blas.a'
lapack = 'lapack.a' lapack = 'lapack.a'
if '+blas' in spec: if '+blas' in spec:
blas = join_path(spec['blas'].prefix.lib, 'libblas.so') blas = spec['blas'].blas_shared_lib
if '+lapack' in spec: if '+lapack' in spec:
lapack = join_path(spec['lapack'].prefix.lib, 'liblapack.so') lapack = spec['lapack'].lapack_shared_lib
config['LIB_LPK'] = ' '.join([lapack, blas]) # lapack must come before blas # lapack must come before blas
config['LIB_LPK'] = ' '.join([lapack, blas])
# FFT support # FFT support
if '+fft' in spec: if '+fft' in spec:
config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so') config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib,
'libfftw3.so')
config['SRC_FFT'] = 'zfftifc_fftw.f90' config['SRC_FFT'] = 'zfftifc_fftw.f90'
else:
config['LIB_FFT'] = 'fftlib.a'
config['SRC_FFT'] = 'zfftifc.f90'
# MPI support # MPI support
if '+mpi' in spec: if '+mpi' in spec:
config.pop('SRC_MPI') config['F90'] = spec['mpi'].mpifc
config['F90'] = join_path(spec['mpi'].prefix.bin, 'mpif90') config['F77'] = spec['mpi'].mpif77
config['F77'] = join_path(spec['mpi'].prefix.bin, '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 # OpenMP support
if '+openmp' in spec: 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 # Libxc support
if '+libxc' in spec: if '+libxc' in spec:
@ -120,13 +132,14 @@ def configure(self, spec):
'libxc.f90', 'libxc.f90',
'libxcifc.f90' 'libxcifc.f90'
]) ])
else:
config['SRC_libxc'] = 'libxcifc_stub.f90'
# Write configuration options to include file # Write configuration options to include file
with open('make.inc', 'w') as inc: with open('make.inc', 'w') as inc:
for key in config: for key in config:
inc.write('{0} = {1}\n'.format(key, config[key])) inc.write('{0} = {1}\n'.format(key, config[key]))
def install(self, spec, prefix): def install(self, spec, prefix):
# Elk only provides an interactive setup script # Elk only provides an interactive setup script
self.configure(spec) self.configure(spec)
@ -143,4 +156,3 @@ def install(self, spec, prefix):
install_tree('examples', join_path(prefix, 'examples')) install_tree('examples', join_path(prefix, 'examples'))
install_tree('species', join_path(prefix, 'species')) install_tree('species', join_path(prefix, 'species'))