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CP2K: drop json-fortran dependency and add support for the Nvidia V100 (#13468)

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* cp2k: drop json-fortran dep since that's now handled in SIRIUS internally

* cp2k: gained support for Nvidias V100
This commit is contained in:
Tiziano Müller 2019-10-29 14:08:58 +01:00 committed by Massimiliano Culpo
parent 3cf21e6edc
commit 0a5c184a5d
1 changed files with 2 additions and 7 deletions
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9
var/spack/repos/builtin/packages/cp2k/package.py
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@ -50,7 +50,7 @@ class Cp2k(MakefilePackage, CudaPackage):
variant('cuda_arch', variant('cuda_arch',
description='CUDA architecture', description='CUDA architecture',
default='none', default='none',
values=('none', '35', '37', '60'), values=('none', '35', '37', '60', '70'),
multi=False) multi=False)
variant('cuda_arch_35_k20x', default=False, variant('cuda_arch_35_k20x', default=False,
description=('CP2K (resp. DBCSR) has specific parameter sets for' description=('CP2K (resp. DBCSR) has specific parameter sets for'
@ -121,8 +121,6 @@ class Cp2k(MakefilePackage, CudaPackage):
# 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+fortran+vdwxc+shared+openmp', when='+sirius+openmp')
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')
# the bundled libcusmm uses numpy in the parameter prediction (v7+) # the bundled libcusmm uses numpy in the parameter prediction (v7+)
depends_on('py-numpy', when='@7:+cuda', type='build') depends_on('py-numpy', when='@7:+cuda', type='build')
@ -370,10 +368,6 @@ def edit(self, spec, prefix):
fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))] fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
libs += list(sirius.libs) libs += list(sirius.libs)
cppflags.append('-D__JSON')
fcflags += ['$(shell pkg-config --cflags json-fortran)']
libs += ['$(shell pkg-config --libs json-fortran)']
if self.spec.satisfies('+cuda'): if self.spec.satisfies('+cuda'):
cppflags += ['-D__ACC'] cppflags += ['-D__ACC']
libs += ['-lcudart', '-lnvrtc', '-lcuda'] libs += ['-lcudart', '-lnvrtc', '-lcuda']
@ -394,6 +388,7 @@ def edit(self, spec, prefix):
'35': 'K40', '35': 'K40',
'37': 'K80', '37': 'K80',
'60': 'P100', '60': 'P100',
'70': 'V100',
}[cuda_arch] }[cuda_arch]
if (cuda_arch == '35' if (cuda_arch == '35'