Commit f26759fb authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'

parents 0de24a3f b9324ebf
Pipeline #5733 passed with stage
in 18 seconds
# 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': '2018a'}
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'
......@@ -20,7 +20,7 @@ sources = [SOURCELOWER_TAR_GZ]
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),
('CMake', '3.13.1', '', True),
]
dependencies = [
......
# IT4Innovations 2019
easyblock = 'ConfigureMake'
name = 'GSL'
......
# IT4Innovations 2019
name = 'HDF5'
version = '1.10.4'
versionsuffix = '-serial'
homepage = 'http://www.hdfgroup.org/HDF5/'
description = """HDF5 is a unique technology suite that makes possible the management of
extremely large and complex data collections."""
toolchain = {'name': 'intel', 'version': '2018a'}
toolchainopts = {'pic': True}
source_urls = [
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('zlib', '1.2.11', '', True),
('Szip', '2.1', '', True),
]
moduleclass = 'data'
# IT4Innovations 2019
easyblock = 'CMakeMake'
name = 'QMCPACK'
version = '3.6.0'
homepage = "https://qmcpack.org/"
description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater computational expense.
"""
toolchain = {'name': 'intel', 'version': '2018a'}
toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
sources = ['v%(version)s.tar.gz']
dependencies = [
('CMake', '3.13.1', '', True),
('libxml2', '2.9.4', '', True),
('Boost', '1.68.0', '-serial'),
('HDF5', '1.10.4', '-serial')
]
separate_build_dir = True
configopts = ' -DENABLE_SOA=1 '
sanity_check_paths = {
'files': ['bin/qmcpack'],
'dirs': ['bin'],
}
moduleclass = 'phys'
# IT4Innovations 2019
name = 'VTune'
version = '2017_update5'
......@@ -19,13 +21,13 @@ sanity_check_paths = {
}
# Do necessary post-install steps to build VTune kernel modules
postinstallcmds = [
'mkdir %(installdir)s/modules',
'cd %(installdir)s/vtune_amplifier_xe/sepdk/src/ && '
'./build-driver --install-dir=%(installdir)s/modules --non-interactive',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
]
#postinstallcmds = [
# 'mkdir %(installdir)s/modules',
# 'cd %(installdir)s/vtune_amplifier_xe/sepdk/src/ && '
# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
#]
moduleclass = 'tools'
......@@ -22,13 +22,13 @@ sanity_check_paths = {
}
# Do necessary post-install steps to build VTune kernel modules
postinstallcmds = [
'mkdir %(installdir)s/modules',
'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
'./build-driver --install-dir=%(installdir)s/modules --non-interactive',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
]
#postinstallcmds = [
# 'mkdir %(installdir)s/modules',
# 'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
#]
moduleclass = 'tools'
# IT4Innovations 2019
name = 'VTune'
version = '2019_update2'
homepage = 'http://software.intel.com/en-us/intel-vtune-amplifier-xe'
description = "Intel VTune Amplifier XE 2016 is the premier performance profiler for C, C++, C#, Fortran, Assembly and Java."
toolchain = {'name': 'dummy', 'version': ''}
sources = ['vtune_amplifier_%(version)s.tar.gz']
dontcreateinstalldir = 'True'
# license file
license_file = '/apps/licenses/intel/license.lic'
sanity_check_paths = {
'files': [],
'dirs': ['vtune_amplifier_2019.2.0.584348'],
}
# Do necessary post-install steps to build VTune kernel modules
#postinstallcmds = [
# 'mkdir %(installdir)s/modules',
# 'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
#]
moduleclass = 'tools'
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