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nwchem: add python module

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This commit is contained in:
Denis Davydov
2016-08-24 13:40:02 +02:00
parent dae219d5c3
commit 6d2d5806b5
1 changed files with 3 additions and 2 deletions
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5
var/spack/repos/builtin/packages/nwchem/package.py
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@@ -40,7 +40,7 @@ class Nwchem(Package):
depends_on('mpi') depends_on('mpi')
depends_on('scalapack') depends_on('scalapack')
depends_on('python@2.7:2.8', type='build') depends_on('python@2.7:2.8', type=nolink)
# patches for 6.6-27746: # patches for 6.6-27746:
# TODO: add support for achived patches, i.e. # TODO: add support for achived patches, i.e.
@@ -73,6 +73,7 @@ def install(self, spec, prefix):
'MPI_LOC=%s' % spec['mpi'].prefix, 'MPI_LOC=%s' % spec['mpi'].prefix,
'USE_PYTHONCONFIG=y', 'USE_PYTHONCONFIG=y',
'PYTHONVERSION=%s' % spec['python'].version.up_to(2), 'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
'PYTHONHOME=%s' % spec['python'].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)),
@@ -80,7 +81,7 @@ def install(self, spec, prefix):
'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib), 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib),
'USE_SCALAPACK=y', 'USE_SCALAPACK=y',
'SCALAPACK=%s' % spec['scalapack'].fc_link, 'SCALAPACK=%s' % spec['scalapack'].fc_link,
'NWCHEM_MODULES=all', 'NWCHEM_MODULES=all python',
'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
]) ])