diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 11 |
1 files changed, 9 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 97ec50f030..5e8b80e626 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -23,8 +23,8 @@ class Gromacs(CMakePackage): maintainers = ['junghans', 'marvinbernhardt'] version('master', branch='master') - version('2021-rc1', sha256='baab9f9c7a659f0777f0ff06866e88685a4b06d22c0f431f5688a9a559f0a1e1') - version('2020.5', sha256='7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478', preferred=True) + version('2021', sha256='efa78ab8409b0f5bf0fbca174fb8fbcf012815326b5c71a9d7c385cde9a8f87b') + version('2020.5', sha256='7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478') version('2020.4', sha256='5519690321b5500c7951aaf53ff624042c3edd1a5f5d6dd1f2d802a3ecdbf4e6') version('2020.3', sha256='903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9') version('2020.2', sha256='7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3') @@ -128,6 +128,12 @@ class Gromacs(CMakePackage): if '+mpi' in self.spec: options.append('-DGMX_MPI:BOOL=ON') + # Ensures gmxapi builds properly + options.extend([ + '-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc, + '-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx, + '-DCMAKE_Fortran_COMPILER=%s' % self.spec['mpi'].mpifc, + ]) if '+double' in self.spec: options.append('-DGMX_DOUBLE:BOOL=ON') @@ -137,6 +143,7 @@ class Gromacs(CMakePackage): if '~shared' in self.spec: options.append('-DBUILD_SHARED_LIBS:BOOL=OFF') + options.append('-DGMXAPI:BOOL=OFF') if '+hwloc' in self.spec: options.append('-DGMX_HWLOC:BOOL=ON') |