diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 26 |
1 files changed, 22 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index f77099f244..908e106fda 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -38,15 +38,12 @@ class Nwchem(Package): depends_on('blas') depends_on('lapack') depends_on('mpi') + depends_on('scalapack') depends_on('python@2.7:2.8', type='build') - # TODO: - # depends_on('scalapack') - def install(self, spec, prefix): # see http://www.nwchem-sw.org/index.php/Compiling_NWChem - args = [] args.extend([ 'NWCHEM_TOP=%s' % self.stage.source_path, @@ -57,10 +54,29 @@ class Nwchem(Package): 'BLASOPT=%s %s' % ( to_link_flags(spec['lapack'].lapack_shared_lib), to_link_flags(spec['blas'].blas_shared_lib)), + 'USE_SCALAPACK=y', + 'SCALAPACK=%s' % spec['scalapack'].fc_link, 'NWCHEM_MODULES=all', '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': target = 'MACX64' args.extend([ @@ -73,6 +89,8 @@ class Nwchem(Package): with working_dir('src'): make('nwchem_config', *args) + if use32bitLinAlg: + make('64_to_32', *args) make(*args) # need to install by hand. Follow Ubuntu: |