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Update GROMACS package (#21617)

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Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com>
This commit is contained in:
M. Eric Irrgang 2021-02-11 17:16:27 +03:00 committed by GitHub
parent fc00944900
commit 944cb5dec6
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 45 additions and 22 deletions
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67
var/spack/repos/builtin/packages/gromacs/package.py
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@ -71,10 +71,14 @@ class Gromacs(CMakePackage):
variant('mdrun_only', default=False, variant('mdrun_only', default=False,
description='Enables the build of a cut-down version' description='Enables the build of a cut-down version'
' of libgromacs and/or the mdrun program') ' of libgromacs and/or the mdrun program')
conflicts('+mdrun_only', when='@2021:',
msg='mdrun-only build option was removed for GROMACS 2021.')
variant('openmp', default=True, variant('openmp', default=True,
description='Enables OpenMP at configure time') description='Enables OpenMP at configure time')
variant('relaxed_double_precision', default=False, variant('relaxed_double_precision', default=False,
description='GMX_RELAXED_DOUBLE_PRECISION, use only for Fujitsu PRIMEHPC') description='GMX_RELAXED_DOUBLE_PRECISION, use only for Fujitsu PRIMEHPC')
conflicts('+relaxed_double_precision', when='@2021:',
msg='GMX_RELAXED_DOUBLE_PRECISION option removed for GROMACS 2021.')
variant('hwloc', default=True, variant('hwloc', default=True,
description='Use the hwloc portable hardware locality library') description='Use the hwloc portable hardware locality library')
variant('lapack', default=False, variant('lapack', default=False,
@ -99,8 +103,10 @@ class Gromacs(CMakePackage):
depends_on('fftw-api@3') depends_on('fftw-api@3')
depends_on('cmake@2.8.8:3.99.99', type='build') 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('cmake@3.4.3:3.99.99', type='build', when='@2018:')
depends_on('cmake@3.13.0:3.99.99', type='build', when='@master') depends_on('cmake@3.9.6:3.99.99', type='build', when='@2020')
depends_on('cmake@3.13.0:3.99.99', type='build', when='%fj') depends_on('cmake@3.13.0:3.99.99', type='build', when='@2021:')
depends_on('cmake@3.16.0:3.99.99', type='build', when='@master')
depends_on('cmake@3.16.0:3.99.99', type='build', when='%fj')
depends_on('cuda', when='+cuda') depends_on('cuda', when='+cuda')
depends_on('sycl', when='+sycl') depends_on('sycl', when='+sycl')
depends_on('lapack', when='+lapack') depends_on('lapack', when='+lapack')
@ -123,17 +129,37 @@ def cmake_args(self):
options = [] options = []
if self.spec.satisfies('@2020:'):
options.append('-DGMX_INSTALL_LEGACY_API=ON')
if '+mpi' in self.spec: if '+mpi' in self.spec:
options.append('-DGMX_MPI:BOOL=ON') options.append('-DGMX_MPI:BOOL=ON')
# Ensures gmxapi builds properly if self.version < Version('2020'):
# 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,
])
elif self.version == Version('2021'):
# Work around https://gitlab.com/gromacs/gromacs/-/issues/3896
# Ensures gmxapi builds properly
options.extend([
'-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc,
'-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx,
])
else:
options.extend([
'-DCMAKE_C_COMPILER=%s' % spack_cc,
'-DCMAKE_CXX_COMPILER=%s' % spack_cxx,
'-DMPI_C_COMPILER=%s' % self.spec['mpi'].mpicc,
'-DMPI_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx
])
else:
options.extend([ options.extend([
'-DCMAKE_C_COMPILER=%s' % self.spec['mpi'].mpicc, '-DCMAKE_C_COMPILER=%s' % spack_cc,
'-DCMAKE_CXX_COMPILER=%s' % self.spec['mpi'].mpicxx, '-DCMAKE_CXX_COMPILER=%s' % spack_cxx,
'-DCMAKE_Fortran_COMPILER=%s' % self.spec['mpi'].mpifc, '-DGMX_MPI:BOOL=OFF'])
])
if self.spec.satisfies('@2020:'):
options.append('-DGMX_INSTALL_LEGACY_API=ON')
if '+double' in self.spec: if '+double' in self.spec:
options.append('-DGMX_DOUBLE:BOOL=ON') options.append('-DGMX_DOUBLE:BOOL=ON')
@ -241,20 +267,17 @@ def cmake_args(self):
'GMX_USE_RDTSCP', str(target.family) in ('x86_64', 'x86') 'GMX_USE_RDTSCP', str(target.family) in ('x86_64', 'x86')
)) ))
if '+mdrun_only' in self.spec: if self.spec.satisfies('@:2020'):
options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=ON') options.append(
else: self.define_from_variant('GMX_BUILD_MDRUN_ONLY', 'mdrun_only'))
options.append('-DGMX_BUILD_MDRUN_ONLY:BOOL=OFF')
if '~openmp' in self.spec: options.append(self.define_from_variant('GMX_OPENMP', 'openmp'))
options.append('-DGMX_OPENMP:BOOL=OFF')
else:
options.append('-DGMX_OPENMP:BOOL=ON')
if '+relaxed_double_precision' in self.spec: if self.spec.satisfies('@:2020'):
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=ON') options.append(
else: self.define_from_variant(
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF') 'GMX_RELAXED_DOUBLE_PRECISION',
'relaxed_double_precision'))
if '+cycle_subcounters' in self.spec: if '+cycle_subcounters' in self.spec:
options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=ON') options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=ON')