Commit dbbb5aed authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: b/Boost/Boost-1.68.0-intel-2017c-serial.eb

	new file:   g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb
	new file:   g/GROMACS/GROMACS-2018.3-intel-2017c-hybrid-single-PLUMED.eb
	new file:   p/PLUMED/PLUMED-2.4.2-intel-2017c.eb
parent defc1050
# IT4Innovations 2018
name = 'Boost'
version = '1.68.0'
versionsuffix = '-serial'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
dependencies = [
('bzip2', '1.0.6', '', True),
('zlib', '1.2.11', '', True),
]
configopts = '--with-libraries=serialization'
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'
# IT4Innovations 2018
name = 'GROMACS'
version = '2018.1'
versionsuffix = '-hybrid-single-PLUMED'
homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
#preconfigopts = 'plumed patch -p --runtime &&'
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
builddependencies = [
('CMake', '3.9.1', '', True),
]
dependencies = [
('Boost', '1.68.0', '-serial'),
('PLUMED', '2.4.2')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
# IT4Innovations 2018
name = 'GROMACS'
version = '2018.3'
versionsuffix = '-hybrid-single-PLUMED'
homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
#preconfigopts = 'plumed patch -p --runtime &&'
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
builddependencies = [
('CMake', '3.9.1', '', True),
]
dependencies = [
('Boost', '1.68.0', '-serial'),
('PLUMED', '2.4.2')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'PLUMED'
version = '2.4.2'
homepage = 'http://www.plumed-code.org'
description = """PLUMED is an open source library for free energy calculations in molecular systems which
works together with some of the most popular molecular dynamics engines. Free energy calculations can be
performed as a function of many order parameters with a particular focus on biological problems, using
state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
"""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'usempi': 'True'}
source_urls = ['https://github.com/plumed/plumed2/archive/']
sources = ['v%(version)s.tar.gz']
dependencies = [
('zlib', '1.2.11', '', True),
('GSL', '2.5'),
('libmatheval', '1.1.11', '', True),
]
preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
configopts = ' --exec-prefix=%(installdir)s --enable-gsl'
prebuildopts = 'source sourceme.sh && '
sanity_check_paths = {
'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
'dirs': ['lib/plumed']
}
modextrapaths = {
'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
'PLUMED_ROOT': 'lib/plumed',
}
moduleclass = 'chem'
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