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gromacs: added v2021 (#21473)

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Fixed broken gromacs builds. gmxapi requires mpicxx to link properly

Gromacs requires mpicc override on CMAKE_C_COMPILER, not MPI_C_COMPILER
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Evan Bollig 2021-02-05 04:47:22 -06:00 committed by GitHub
parent 52058ad5a7
commit 204e8f4fa4
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 9 additions and 2 deletions
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11
var/spack/repos/builtin/packages/gromacs/package.py
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@ -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 @@ def cmake_args(self):
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 @@ def cmake_args(self):
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')