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added package : pexsi (#1550)

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* pexsi : added package
* cp2k : added pexsi (works for gcc+openmpi with and without plumed)
This commit is contained in:
Massimiliano Culpo
2016-09-03 17:13:47 +02:00
committed by Todd Gamblin
parent fa310c825d
commit 497bbb3ae3
9 changed files with 229 additions and 9 deletions
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22
var/spack/repos/builtin/packages/cp2k/package.py
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@@ -52,12 +52,12 @@ class Cp2k(Package):
depends_on('scalapack', when='+mpi')
depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi')
depends_on('pexsi', when='+mpi')
# TODO : add dependency on libint
# TODO : add dependency on libsmm, libxsmm
# TODO : add dependency on elpa
# TODO : add dependency on CUDA
# TODO : add dependency on PEXSI
# TODO : add dependency on QUIP
# TODO : add dependency on libwannier90
@@ -88,6 +88,7 @@ def install(self, spec, prefix):
}
cppflags = [
'-D__FFTW3',
'-D__LIBPEXSI',
'-I' + spec['fftw'].prefix.include
]
fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
@@ -144,11 +145,28 @@ def install(self, spec, prefix):
'-D__parallel',
'-D__SCALAPACK'
])
fcflags.extend([
'-I' + join_path(spec['pexsi'].prefix, 'fortran')
])
ldflags.extend([
'-L' + spec['scalapack'].prefix.lib
])
libs.extend([
join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
join_path(spec['superlu-dist'].prefix.lib,
'libsuperlu_dist.a'),
join_path(
spec['parmetis'].prefix.lib,
'libparmetis.{0}'.format(dso_suffix)
),
join_path(
spec['metis'].prefix.lib,
'libmetis.{0}'.format(dso_suffix)
),
])
libs.extend(spec['scalapack'].scalapack_shared_libs)
libs.extend(self.spec['mpi'].mpicxx_shared_libs)
libs.extend(self.compiler.stdcxx_libs)
# LAPACK / BLAS
ldflags.extend([
'-L' + spec['lapack'].prefix.lib,