Commit e06e0a7b authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: b/Boost/Boost-1.67.0-intel-2017c-serial.eb

	new file:   g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED.eb
	new file:   g/GROMACS/GROMACS-2016.5-intel-2017c-hybrid-single-PLUMED.eb
	new file:   g/GSL/GSL-2.4-intel-2017c.eb
	new file:   g/glibc/glibc-2.19-x32.eb
	new file:   p/PLUMED/PLUMED-2.3.5-intel-2017c.eb
parent c623fc25
# IT4Innovations 2018
name = 'Boost'
version = '1.67.0'
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 = '2016.4'
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', '3.5.2', '', True),
]
dependencies = [
('Boost', '1.67.0', '-serial'),
('PLUMED', '2.3.5')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
# IT4Innovations 2018
name = 'GROMACS'
version = '2016.5'
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 = ['ftp://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', '3.5.2', '', True),
]
dependencies = [
('Boost', '1.67.0', '-serial'),
('PLUMED', '2.3.5')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
easyblock = 'ConfigureMake'
name = 'GSL'
version = '2.4'
homepage = 'http://www.gnu.org/software/gsl/'
description = """
The GNU Scientific Library (GSL) is a numerical library for C and C++
programmers. The library provides a wide range of mathematical routines
such as random number generators, special functions and least-squares fitting.
"""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'unroll': True, 'pic': True}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
builddependencies = [
('binutils', '2.27', '-GCCcore-6.3.0', True),
]
moduleclass = 'numlib'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'glibc'
version = '2.19'
versionsuffix = '-x32'
homepage = 'https://www.gnu.org/software/libc/'
description = """The Glibc package contains the main C library. This library provides the basic routines for allocating memory, searching directories, opening and closing files, reading and writing files, string handling, pattern matching, arithmetic, and so on."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
m32 = True
sources = ['%(name)s-%(version)s.tar.gz']
source_urls = ['http://ftp.gnu.org/gnu/glibc/']
preconfigopts = 'mkdir build && '
preconfigopts += 'cd build && '
configure_cmd_prefix = '.'
configopts = '--enable-kernel=2.6.32 --enable-obsolete-rpc --enable-stack-protector=strong'
prebuildopts = 'cd build && '
preinstallopts= 'cd build && '
sanity_check_paths = {
'files': [],
'dirs': ['lib'],
}
moduleclass = 'lib'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'PLUMED'
version = '2.3.5'
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', '2.4'),
('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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