Commit 70cb738c authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'

parents 100e97b6 0ee5ab84
# IT4Innovations 2018
name = 'GROMACS'
version = '2016.4'
versionsuffix = '-hybrid-single-PLUMED-2.4.1'
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', '2.4.1')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
# IT4Innovations 2018
name = 'GROMACS'
version = '2016.5'
versionsuffix = '-hybrid-single-PLUMED-2.4.1'
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', '2.4.1')
]
sanity_check_paths = {
'files': ['bin/gmx_mpi'],
'dirs': [''],
}
moduleclass = 'bio'
......@@ -3,7 +3,7 @@
easyblock = 'ConfigureMake'
name = 'glibc'
version = '2.19'
version = '2.17'
versionsuffix = '-x32'
homepage = 'https://www.gnu.org/software/libc/'
......@@ -11,7 +11,9 @@ description = """The Glibc package contains the main C library. This library pro
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
m32 = True
builddependencies = [
('make', '3.82', '', True)
]
sources = ['%(name)s-%(version)s.tar.gz']
source_urls = ['http://ftp.gnu.org/gnu/glibc/']
......@@ -19,7 +21,7 @@ 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'
configopts = '--enable-kernel=2.6.32 --enable-obsolete-rpc --enable-stack-protector=strong CC="gcc -m32" CXX="g++ -m32" CFLAGS="-O2 -march=i686" CXXFLAGS="-O2 -march=i686" i686-linux-gnu'
prebuildopts = 'cd build && '
preinstallopts= 'cd build && '
......
easyblock = 'Toolchain'
name = 'libc'
version = '2.14-6.3.0'
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': 'dummy', 'version': ''}
dependencies = [
('GCCcore', '6.3.0'),
('glibc', '2.14')
]
moduleclass = 'toolchain'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'PLUMED'
version = '2.4.1'
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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