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Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 20 |
1 files changed, 20 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index d5de5e385b..ce51e234e0 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -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 @@ class Gromacs(CMakePackage): 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 |