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nwchem: add scalapack; extra steps for 32bit blas/lapack

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This commit is contained in:
Denis Davydov 2016-08-23 11:55:00 +02:00
parent a44beee172
commit 5da9116c06
1 changed files with 22 additions and 4 deletions
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26
var/spack/repos/builtin/packages/nwchem/package.py
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@ -38,15 +38,12 @@ class Nwchem(Package):
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
depends_on('mpi') depends_on('mpi')
depends_on('scalapack')
depends_on('python@2.7:2.8', type='build') depends_on('python@2.7:2.8', type='build')
# TODO:
# depends_on('scalapack')
def install(self, spec, prefix): def install(self, spec, prefix):
# see http://www.nwchem-sw.org/index.php/Compiling_NWChem # see http://www.nwchem-sw.org/index.php/Compiling_NWChem
args = [] args = []
args.extend([ args.extend([
'NWCHEM_TOP=%s' % self.stage.source_path, 'NWCHEM_TOP=%s' % self.stage.source_path,
@ -57,10 +54,29 @@ def install(self, spec, prefix):
'BLASOPT=%s %s' % ( 'BLASOPT=%s %s' % (
to_link_flags(spec['lapack'].lapack_shared_lib), to_link_flags(spec['lapack'].lapack_shared_lib),
to_link_flags(spec['blas'].blas_shared_lib)), to_link_flags(spec['blas'].blas_shared_lib)),
'USE_SCALAPACK=y',
'SCALAPACK=%s' % spec['scalapack'].fc_link,
'NWCHEM_MODULES=all', 'NWCHEM_MODULES=all',
'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
]) ])
# TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear
# algebra (Blas, Lapack, Scalapack)
use32bitLinAlg = True
if use32bitLinAlg:
args.extend([
'USE_64TO32=y',
'BLAS_SIZE=4',
'SCALAPACK_SIZE=4'
])
else:
args.extend([
'BLAS_SIZE=8',
'SCALAPACK_SIZE=8'
])
if sys.platform == 'darwin': if sys.platform == 'darwin':
target = 'MACX64' target = 'MACX64'
args.extend([ args.extend([
@ -73,6 +89,8 @@ def install(self, spec, prefix):
with working_dir('src'): with working_dir('src'):
make('nwchem_config', *args) make('nwchem_config', *args)
if use32bitLinAlg:
make('64_to_32', *args)
make(*args) make(*args)
# need to install by hand. Follow Ubuntu: # need to install by hand. Follow Ubuntu: