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update CP2K pkg for 8+ (#18607)

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* cp2k: do not support ~openmp for v8+

* sirius: version bump

* cp2k: fix overlapping deps for elpa

fixes #18029

* cp2k: update SIRIUS dependency for v8+

* spfft: requires CMake 3.11+

* cp2k: fix build with +sirius
This commit is contained in:
Tiziano Müller 2020-09-10 17:00:31 +02:00 committed by GitHub
parent 34f4049815
commit 2bc9821c43
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GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 14 additions and 7 deletions
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16
var/spack/repos/builtin/packages/cp2k/package.py
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@ -30,7 +30,7 @@ class Cp2k(MakefilePackage, CudaPackage):
version('master', branch='master', submodules="True") version('master', branch='master', submodules="True")
variant('mpi', default=True, description='Enable MPI support') variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=False, description='Enable OpenMP support') variant('openmp', default=True, description='Enable OpenMP support')
variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'), variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
description='Library for small matrix multiplications') description='Library for small matrix multiplications')
variant('plumed', default=False, description='Enable PLUMED support') variant('plumed', default=False, description='Enable PLUMED support')
@ -103,10 +103,10 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('cosma+scalapack', when='+cosma') depends_on('cosma+scalapack', when='+cosma')
depends_on('cosma+cuda+scalapack', when='+cosma+cuda') depends_on('cosma+cuda+scalapack', when='+cosma+cuda')
depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999') depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:') depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:6.999')
depends_on('elpa@2018.05:+openmp', when='+openmp+elpa@7.0:') depends_on('elpa@2018.05:+openmp', when='+openmp+elpa@7.0:')
depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999') depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:') depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:6.999')
depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:') depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:')
depends_on('plumed+shared+mpi', when='+plumed+mpi') depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi') depends_on('plumed+shared~mpi', when='+plumed~mpi')
@ -119,8 +119,10 @@ class Cp2k(MakefilePackage, CudaPackage):
# only OpenMP should be consistenly used, all other common things # only OpenMP should be consistenly used, all other common things
# like ELPA, SCALAPACK are independent and Spack will ensure that # like ELPA, SCALAPACK are independent and Spack will ensure that
# a consistent/compat. combination is pulled in to the dependency graph. # a consistent/compat. combination is pulled in to the dependency graph.
depends_on('sirius+fortran+vdwxc+shared+openmp', when='+sirius+openmp') depends_on('sirius@:6.999+fortran+vdwxc+shared+openmp', when='@:7.999+sirius+openmp')
depends_on('sirius+fortran+vdwxc+shared~openmp', when='+sirius~openmp') depends_on('sirius@:6.999+fortran+vdwxc+shared~openmp', when='@:7.999+sirius~openmp')
depends_on('sirius@7:+fortran+vdwxc+shared+openmp', when='@8:+sirius+openmp')
# the bundled libcusmm uses numpy in the parameter prediction (v7+) # the bundled libcusmm uses numpy in the parameter prediction (v7+)
# which is written using Python 3 # which is written using Python 3
@ -152,6 +154,8 @@ class Cp2k(MakefilePackage, CudaPackage):
# cp2k with option smm=blas on aarch64 # cp2k with option smm=blas on aarch64
conflicts('smm=libxsmm', when='target=aarch64:', msg='libxsmm is not available on arm') conflicts('smm=libxsmm', when='target=aarch64:', msg='libxsmm is not available on arm')
conflicts('~openmp', when='@8:', msg='Building without OpenMP is not supported in CP2K 8+')
@property @property
def makefile_architecture(self): def makefile_architecture(self):
return '{0.architecture}-{0.compiler.name}'.format(self.spec) return '{0.architecture}-{0.compiler.name}'.format(self.spec)
@ -432,7 +436,7 @@ def edit(self, spec, prefix):
if spec.satisfies('+sirius'): if spec.satisfies('+sirius'):
sirius = spec['sirius'] sirius = spec['sirius']
cppflags.append('-D__SIRIUS') cppflags.append('-D__SIRIUS')
fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))] fcflags += ['-I{0}'.format(sirius.prefix.include.sirius)]
libs += list(sirius.libs) libs += list(sirius.libs)
if spec.satisfies('+cuda'): if spec.satisfies('+cuda'):

4
var/spack/repos/builtin/packages/sirius/package.py
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@ -21,7 +21,9 @@ class Sirius(CMakePackage, CudaPackage):
version('develop', branch='develop') version('develop', branch='develop')
version('master', branch='master') version('master', branch='master')
version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae') version('7.0.0', sha256='da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99')
version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae',
preferred=True)
version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1') version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1')
version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d') version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d')
version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580') version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580')

1
var/spack/repos/builtin/packages/spfft/package.py
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@ -34,6 +34,7 @@ class Spfft(CMakePackage, CudaPackage):
values=('Debug', 'Release', 'RelWithDebInfo')) values=('Debug', 'Release', 'RelWithDebInfo'))
depends_on('fftw-api@3') depends_on('fftw-api@3')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('cmake@3.11:', type='build')
# ROCM variants + dependencies # ROCM variants + dependencies
variant('rocm', default=False, description="Use ROCm backend") variant('rocm', default=False, description="Use ROCm backend")