Commit b7ad0d85 authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'


Former-commit-id: 338bd38d
parents 4e62a25d 0c35a58c
# 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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