diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 21 |
1 files changed, 17 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index bcd4e2813c..97ec50f030 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -23,7 +23,8 @@ class Gromacs(CMakePackage): maintainers = ['junghans', 'marvinbernhardt'] version('master', branch='master') - version('2020.5', sha256='7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478') + version('2021-rc1', sha256='baab9f9c7a659f0777f0ff06866e88685a4b06d22c0f431f5688a9a559f0a1e1') + version('2020.5', sha256='7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478', preferred=True) version('2020.4', sha256='5519690321b5500c7951aaf53ff624042c3edd1a5f5d6dd1f2d802a3ecdbf4e6') version('2020.3', sha256='903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9') version('2020.2', sha256='7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3') @@ -61,6 +62,7 @@ class Gromacs(CMakePackage): variant('plumed', default=False, description='Enable PLUMED support') variant('cuda', default=False, description='Enable CUDA support') variant('opencl', default=False, description='Enable OpenCL support') + variant('sycl', default=False, description='Enable SYCL support') variant('nosuffix', default=False, description='Disable default suffixes') variant('build_type', default='RelWithDebInfo', description='The build type to build', @@ -100,6 +102,7 @@ class Gromacs(CMakePackage): depends_on('cmake@3.13.0:3.99.99', type='build', when='@master') depends_on('cmake@3.13.0:3.99.99', type='build', when='%fj') depends_on('cuda', when='+cuda') + depends_on('sycl', when='+sycl') depends_on('lapack', when='+lapack') depends_on('blas', when='+blas') @@ -140,10 +143,20 @@ class Gromacs(CMakePackage): else: options.append('-DGMX_HWLOC:BOOL=OFF') - if '+cuda' in self.spec or '+opencl' in self.spec: - options.append('-DGMX_GPU:BOOL=ON') + if self.version >= Version('2021'): + if '+cuda' in self.spec: + options.append('-DGMX_GPU:STRING=CUDA') + elif '+opencl' in self.spec: + options.append('-DGMX_GPU:STRING=OpenCL') + elif '+sycl' in self.spec: + options.append('-DGMX_GPU:STRING=SYCL') + else: + options.append('-DGMX_GPU:STRING=OFF') else: - options.append('-DGMX_GPU:BOOL=OFF') + if '+cuda' in self.spec or '+opencl' in self.spec: + options.append('-DGMX_GPU:BOOL=ON') + else: + options.append('-DGMX_GPU:BOOL=OFF') if '+cuda' in self.spec: options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + |