diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 16 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/sirius/package.py | 4 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/spfft/package.py | 1 |
3 files changed, 14 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 814cb848e7..ab17b7ca2a 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -30,7 +30,7 @@ class Cp2k(MakefilePackage, CudaPackage): version('master', branch='master', submodules="True") 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'), description='Library for small matrix multiplications') 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+cuda+scalapack', when='+cosma+cuda') 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@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('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 # 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') + depends_on('sirius@:6.999+fortran+vdwxc+shared+openmp', when='@:7.999+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+) # which is written using Python 3 @@ -152,6 +154,8 @@ class Cp2k(MakefilePackage, CudaPackage): # cp2k with option smm=blas on aarch64 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 def makefile_architecture(self): return '{0.architecture}-{0.compiler.name}'.format(self.spec) @@ -432,7 +436,7 @@ class Cp2k(MakefilePackage, CudaPackage): if spec.satisfies('+sirius'): sirius = spec['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) if spec.satisfies('+cuda'): diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py index 4576876884..7b221d9a23 100644 --- a/var/spack/repos/builtin/packages/sirius/package.py +++ b/var/spack/repos/builtin/packages/sirius/package.py @@ -21,7 +21,9 @@ class Sirius(CMakePackage, CudaPackage): version('develop', branch='develop') 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('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d') version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580') diff --git a/var/spack/repos/builtin/packages/spfft/package.py b/var/spack/repos/builtin/packages/spfft/package.py index 3baf6b5862..1c0909fd83 100644 --- a/var/spack/repos/builtin/packages/spfft/package.py +++ b/var/spack/repos/builtin/packages/spfft/package.py @@ -34,6 +34,7 @@ class Spfft(CMakePackage, CudaPackage): values=('Debug', 'Release', 'RelWithDebInfo')) depends_on('fftw-api@3') depends_on('mpi', when='+mpi') + depends_on('cmake@3.11:', type='build') # ROCM variants + dependencies variant('rocm', default=False, description="Use ROCm backend") |