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Gromacs package: add openmp, mdrun_only, double_precision options (#12150)

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This commit is contained in:
Hironori-Yamaji
2019-07-30 06:29:04 +09:00
committed by Peter Scheibel
parent c3dc63ce8f
commit 43dd6b3418
1 changed files with 20 additions and 0 deletions
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20
var/spack/repos/builtin/packages/gromacs/package.py
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@@ -59,6 +59,11 @@ class Gromacs(CMakePackage):
'IBM_QPX', 'Sparc64_HPC_ACE', 'IBM_VMX', 'IBM_VSX',
'ARM_NEON', 'ARM_NEON_ASIMD'))
variant('rdtscp', default=True, description='Enable RDTSCP instruction usage')
variant('mdrun_only', default=False,
description='Enables the build of a cut-down version' +
' of libgromacs and/or the mdrun program')
variant('openmp', default=True, description='Enables OpenMP at configure time')
variant('double_precision', default=False, description='Enables a double-precision configuration')
depends_on('mpi', when='+mpi')
depends_on('plumed+mpi', when='+plumed+mpi')
@@ -105,4 +110,19 @@ def cmake_args(self):
else:
options.append('-DGMX_USE_RDTSCP:BOOL=ON')
if '+mdrun_only' in self.spec:
options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=ON')
else:
options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=OFF')
if '~openmp' in self.spec:
options.append('-DGMX_OPENMP:BOOL=OFF')
else:
options.append('-DGMX_OPENMP:BOOL=ON')
if '+double_precision' in self.spec:
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=ON')
else:
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
return options