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gromacs: new version 2020.3; variant nosuffix and mkl support (#17908)

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* new version 2020.3; new variants nosuffix and fft; version selections for plumed

* fixed too long lines

* fixed whitespaces

* revised fft interface according to @haampie 's suggestions

Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>
This commit is contained in:
g-mathias 2020-08-07 15:03:14 +02:00 committed by GitHub
parent 6fc6f1ea9d
commit c1efa09928
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 38 additions and 6 deletions
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var/spack/repos/builtin/packages/gromacs/package.py
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@ -24,6 +24,7 @@ class Gromacs(CMakePackage):
maintainers = ['junghans', 'marvinbernhardt']
version('master', branch='master')
version('2020.3', sha256='903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9')
version('2020.2', sha256='7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3')
version('2020.1', sha256='e1666558831a3951c02b81000842223698016922806a8ce152e8f616e29899cf')
version('2020', sha256='477e56142b3dcd9cb61b8f67b24a55760b04d1655e8684f979a75a5eec40ba01')
@ -58,23 +59,37 @@ class Gromacs(CMakePackage):
description='Produces a double precision version of the executables')
variant('plumed', default=False, description='Enable PLUMED support')
variant('cuda', default=False, description='Enable CUDA support')
variant('nosuffix', default=False, description='Disable default suffixes')
variant('build_type', default='RelWithDebInfo',
description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
'Reference', 'RelWithAssert', 'Profile'))
variant('rdtscp', default=True, description='Enable RDTSCP instruction usage')
variant('rdtscp', default=True,
description='Enable RDTSCP instruction usage')
variant('mdrun_only', default=False,
description='Enables the build of a cut-down version'
' of libgromacs and/or the mdrun program')
variant('openmp', default=True, description='Enables OpenMP at configure time')
variant('double_precision', default=False, description='Enables a double-precision configuration')
variant('hwloc', default=True, description='Use the hwloc portable hardware locality library')
variant('openmp', default=True,
description='Enables OpenMP at configure time')
variant('double_precision', default=False,
description='GMX_RELAXED_DOUBLE_PRECISION for Fujitsu PRIMEHPC')
variant('hwloc', default=True,
description='Use the hwloc portable hardware locality library')
depends_on('mpi', when='+mpi')
# define matching plumed versions
depends_on('plumed@2.6.0:2.6.9+mpi', when='@2020.2+plumed+mpi')
depends_on('plumed@2.6.0:2.6.9~mpi', when='@2020.2+plumed~mpi')
depends_on('plumed@2.6.0:2.6.9+mpi', when='@2019.6+plumed+mpi')
depends_on('plumed@2.6.0:2.6.9~mpi', when='@2019.6+plumed~mpi')
depends_on('plumed@2.5.0:2.5.9+mpi', when='@2019.4+plumed+mpi')
depends_on('plumed@2.5.0:2.5.9~mpi', when='@2019.4+plumed~mpi')
depends_on('plumed@2.5.0:2.5.9+mpi', when='@2018.6+plumed+mpi')
depends_on('plumed@2.5.0:2.5.9~mpi', when='@2018.6+plumed~mpi')
depends_on('plumed+mpi', when='+plumed+mpi')
depends_on('plumed~mpi', when='+plumed~mpi')
depends_on('fftw+mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('fftw-api@3', when='~cuda')
depends_on('mkl', when='fft=mkl')
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@3.13.0:3.99.99', type='build', when='@master')
@ -104,6 +119,9 @@ def cmake_args(self):
if '+double' in self.spec:
options.append('-DGMX_DOUBLE:BOOL=ON')
if '+nosuffix' in self.spec:
options.append('-DGMX_DEFAULT_SUFFIX:BOOL=OFF')
if '~shared' in self.spec:
options.append('-DBUILD_SHARED_LIBS:BOOL=OFF')
@ -174,4 +192,18 @@ def cmake_args(self):
else:
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
if '^mkl' in self.spec:
# fftw-api@3 is provided by intel-mkl or intel-parllel-studio
# we use the mkl interface of gromacs
options.append('-DGMX_FFT_LIBRARY=mkl')
options.append('-DMKL_INCLUDE_DIR={0}'.
format(self.spec['mkl'].headers.directories[0]))
# The 'blas' property provides a minimal set of libraries
# that is sufficient for fft. Using full mkl fails the cmake test
options.append('-DMKL_LIBRARIES={0}'.
format(self.spec['blas'].libs.joined(';')))
else:
# we rely on the fftw-api@3
options.append('-DGMX_FFT_LIBRARY=fftw3')
return options