diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 26 |
1 files changed, 24 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index ff4d14c65a..6476f32dcd 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -22,8 +22,10 @@ class Gromacs(CMakePackage): homepage = 'http://www.gromacs.org' url = 'http://ftp.gromacs.org/gromacs/gromacs-5.1.2.tar.gz' git = 'https://github.com/gromacs/gromacs.git' + maintainers = ['junghans', 'marvinbernhardt'] version('develop', branch='master') + version('2019', sha256='c5b281a5f0b5b4eeb1f4c7d4dc72f96985b566561ca28acc9c7c16f6ee110d0b') version('2018.4', sha256='6f2ee458c730994a8549d6b4f601ecfc9432731462f8bd4ffa35d330d9aaa891') version('2018.3', sha256='4423a49224972969c52af7b1f151579cea6ab52148d8d7cbae28c183520aa291') version('2018.2', '7087462bb08393aec4ce3192fa4cd8df') @@ -48,13 +50,20 @@ class Gromacs(CMakePackage): description='The build type to build', values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel', 'Reference', 'RelWithAssert', 'Profile')) + variant('simd', default='auto', + description='The SIMD instruction set to use', + values=('auto', 'none', 'SSE2', 'SSE4.1', 'AVX_128_FMA', 'AVX_256', + 'AVX2_128', 'AVX2_256', 'AVX_512', 'AVX_512_KNL', + 'IBM_QPX', 'Sparc64_HPC_ACE', 'IBM_VMX', 'IBM_VSX', + 'ARM_NEON', 'ARM_NEON_ASIMD')) + variant('rdtscp', default=True, description='Enable RDTSCP instruction usage') depends_on('mpi', when='+mpi') depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed~mpi', when='+plumed~mpi') depends_on('fftw') - depends_on('cmake@2.8.8:3.9.99', type='build') - depends_on('cmake@3.4.3:3.9.99', type='build', when='@2018:') + 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('cuda', when='+cuda') def patch(self): @@ -79,4 +88,17 @@ class Gromacs(CMakePackage): options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + self.spec['cuda'].prefix) + simd_value = self.spec.variants['simd'].value + if simd_value == 'auto': + pass + elif simd_value == 'none': + options.append('-DGMX_SIMD:STRING=None') + else: + options.append('-DGMX_SIMD:STRING=' + simd_value) + + if '-rdtscp' in self.spec: + options.append('-DGMX_USE_RDTSCP:BOOL=OFF') + else: + options.append('-DGMX_USE_RDTSCP:BOOL=ON') + return options |