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cp2k : added dependencies (#1724)

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* wannier90 : added package (#24)

* wannier90 : added package

* cp2k : added dependency on wannier90

* elpa : updated package, added cp2k dependency (#26)

Conflicts:
	var/spack/repos/builtin/packages/elpa/package.py
This commit is contained in:
Massimiliano Culpo
2016-09-21 09:53:06 +02:00
committed by Todd Gamblin
parent 02307cf7ce
commit 3254d2f8f9
4 changed files with 157 additions and 7 deletions
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21
var/spack/repos/builtin/packages/cp2k/package.py
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@@ -53,13 +53,13 @@ class Cp2k(Package):
depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi')
depends_on('pexsi', when='+mpi')
depends_on('wannier90', when='+mpi')
depends_on('elpa', 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 QUIP
# TODO : add dependency on libwannier90
parallel = False
@@ -109,7 +109,8 @@ def install(self, spec, prefix):
# Add required macro
cppflags.extend(['-D__PLUMED2'])
libs.extend([
join_path(self.spec['plumed'].prefix.lib, 'libplumed.so')
join_path(self.spec['plumed'].prefix.lib,
'libplumed.{0}'.format(dso_suffix))
])
mkf.write('CC = {0.compiler.cc}\n'.format(self))
@@ -143,15 +144,26 @@ def install(self, spec, prefix):
if '+mpi' in self.spec:
cppflags.extend([
'-D__parallel',
'-D__WANNIER90',
'-D__ELPA3',
'-D__SCALAPACK'
])
fcflags.extend([
'-I' + join_path(
spec['elpa'].prefix,
'include',
'elpa-{0}'.format(str(spec['elpa'].version)),
'modules'
),
'-I' + join_path(spec['pexsi'].prefix, 'fortran')
])
ldflags.extend([
'-L' + spec['scalapack'].prefix.lib
])
libs.extend([
join_path(spec['elpa'].prefix.lib,
'libelpa.{0}'.format(dso_suffix)),
join_path(spec['wannier90'].prefix.lib, 'libwannier.a'),
join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
join_path(spec['superlu-dist'].prefix.lib,
'libsuperlu_dist.a'),
@@ -173,7 +185,8 @@ def install(self, spec, prefix):
'-L' + spec['blas'].prefix.lib
])
libs.extend([
join_path(spec['fftw'].prefix.lib, 'libfftw3.so'),
join_path(spec['fftw'].prefix.lib,
'libfftw3.{0}'.format(dso_suffix)),
spec['lapack'].lapack_shared_lib,
spec['blas'].blas_shared_lib
])