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Added hwloc dependency to gromacs (#14244)

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Andras Wacha 2019-12-20 16:49:35 +01:00 committed by Christoph Junghans
parent 48fb5b8b17
commit 72eef17ff9
1 changed files with 7 additions and 0 deletions
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7
var/spack/repos/builtin/packages/gromacs/package.py
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@ -70,6 +70,7 @@ class Gromacs(CMakePackage):
' of libgromacs and/or the mdrun program') ' of libgromacs and/or the mdrun program')
variant('openmp', default=True, description='Enables OpenMP at configure time') variant('openmp', default=True, description='Enables OpenMP at configure time')
variant('double_precision', default=False, description='Enables a double-precision configuration') variant('double_precision', default=False, description='Enables a double-precision configuration')
variant('hwloc', default=True, description='Use the hwloc portable hardware locality library')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed+mpi', when='+plumed+mpi')
@ -78,6 +79,7 @@ class Gromacs(CMakePackage):
depends_on('cmake@2.8.8:3.99.99', type='build') depends_on('cmake@2.8.8:3.99.99', type='build')
depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:') depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:')
depends_on('cuda', when='+cuda') depends_on('cuda', when='+cuda')
depends_on('hwloc', when='+hwloc')
patch('gmxDetectCpu-cmake-3.14.patch', when='@2018:2019.3^cmake@3.14.0:') patch('gmxDetectCpu-cmake-3.14.patch', when='@2018:2019.3^cmake@3.14.0:')
patch('gmxDetectSimd-cmake-3.14.patch', when='@:2017.99^cmake@3.14.0:') patch('gmxDetectSimd-cmake-3.14.patch', when='@:2017.99^cmake@3.14.0:')
@ -99,6 +101,11 @@ def cmake_args(self):
if '~shared' in self.spec: if '~shared' in self.spec:
options.append('-DBUILD_SHARED_LIBS:BOOL=OFF') options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
if '+hwloc' in self.spec:
options.append('-DGMX_HWLOC:BOOL=ON')
else:
options.append('-DGMX_HWLOC:BOOL=OFF')
if '+cuda' in self.spec: if '+cuda' in self.spec:
options.append('-DGMX_GPU:BOOL=ON') options.append('-DGMX_GPU:BOOL=ON')
options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' +