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packages/cp2k: add support for sirius

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Tiziano Müller 2019-04-24 16:27:52 +02:00 committed by Peter Scheibel
parent 844a993605
commit f343d6fc68
1 changed files with 27 additions and 1 deletions
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28
var/spack/repos/builtin/packages/cp2k/package.py
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@ -40,6 +40,9 @@ class Cp2k(MakefilePackage):
'for density matrix evaluation')) 'for density matrix evaluation'))
variant('elpa', default=False, variant('elpa', default=False,
description='Enable optimised diagonalisation routines from ELPA') description='Enable optimised diagonalisation routines from ELPA')
variant('sirius', default=False,
description=('Enable planewave electronic structure'
' calculations via SIRIUS'))
depends_on('python', type='build') depends_on('python', type='build')
@ -79,9 +82,19 @@ class Cp2k(MakefilePackage):
depends_on('pexsi+fortran@0.9.0:0.9.999', when='+pexsi@:4.999') depends_on('pexsi+fortran@0.9.0:0.9.999', when='+pexsi@:4.999')
depends_on('pexsi+fortran@0.10.0:', when='+pexsi@5.0:') depends_on('pexsi+fortran@0.10.0:', when='+pexsi@5.0:')
# PEXSI and ELPA need MPI in CP2K # only OpenMP should be consistenly used, all other common things
# like ELPA, SCALAPACK are independent and Spack will ensure that
# a consistent/compat. combination is pulled in to the dependency graph.
depends_on('sirius+fortran+vdwxc+shared+openmp', when='+sirius+openmp')
depends_on('sirius+fortran+vdwxc+shared~openmp', when='+sirius~openmp')
# to get JSON-based UPF format support used in combination with SIRIUS
depends_on('json-fortran', when='+sirius')
# PEXSI, ELPA and SIRIUS need MPI in CP2K
conflicts('~mpi', '+pexsi') conflicts('~mpi', '+pexsi')
conflicts('~mpi', '+elpa') conflicts('~mpi', '+elpa')
conflicts('~mpi', '+sirius')
conflicts('+sirius', '@:6.999') # sirius support was introduced in 7+
# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a # Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
# which is only available contacting the developer directly. See INSTALL # which is only available contacting the developer directly. See INSTALL
@ -291,6 +304,19 @@ def edit(self, spec, prefix):
int(elpa.version[1]))) int(elpa.version[1])))
fcflags.append('-I' + os.path.join(elpa_base_path, 'elpa')) fcflags.append('-I' + os.path.join(elpa_base_path, 'elpa'))
if self.spec.satisfies('+sirius'):
sirius = spec['sirius']
cppflags.append('-D__SIRIUS')
fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
libs += [
os.path.join(sirius.libs.directories[0],
'libsirius_f.{0}'.format(dso_suffix))
]
cppflags.append('-D__JSON')
fcflags += ['$(shell pkg-config --cflags json-fortran)']
libs += ['$(shell pkg-config --libs json-fortran)']
if 'smm=libsmm' in spec: if 'smm=libsmm' in spec:
lib_dir = os.path.join( lib_dir = os.path.join(
'lib', self.makefile_architecture, self.makefile_version 'lib', self.makefile_architecture, self.makefile_version