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new file: b/Boost/Boost-1.68.0-intel-2018a-serial.eb
modified: g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb modified: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb new file: q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb modified: v/VTune/VTune-2017_update5.eb modified: v/VTune/VTune-2018_update3.eb new file: v/VTune/VTune-2019_update2.eb
This commit is contained in:
Lukáš Krupčík
parent
0de24a3fdf
commit
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28
b/Boost/Boost-1.68.0-intel-2018a-serial.eb
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28
b/Boost/Boost-1.68.0-intel-2018a-serial.eb
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# IT4Innovations 2018
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name = 'Boost'
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version = '1.68.0'
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versionsuffix = '-serial'
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homepage = 'http://www.boost.org/'
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description = """Boost provides free peer-reviewed portable C++ source libraries."""
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toolchain = {'name': 'intel', 'version': '2018a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = [SOURCEFORGE_SOURCE]
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sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
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dependencies = [
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('bzip2', '1.0.6', '', True),
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('zlib', '1.2.11', '', True),
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]
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configopts = '--with-libraries=serialization'
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configopts = '--without-libraries=python'
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# also build boost_mpi
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boost_mpi = True
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moduleclass = 'devel'
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@ -20,7 +20,7 @@ sources = [SOURCELOWER_TAR_GZ]
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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'
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builddependencies = [
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('CMake', '3.9.1', '', True),
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('CMake', '3.13.1', '', True),
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]
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dependencies = [
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@ -1,3 +1,5 @@
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# IT4Innovations 2019
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easyblock = 'ConfigureMake'
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name = 'GSL'
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23
h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb
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h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb
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# IT4Innovations 2019
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name = 'HDF5'
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version = '1.10.4'
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versionsuffix = '-serial'
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homepage = 'http://www.hdfgroup.org/HDF5/'
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description = """HDF5 is a unique technology suite that makes possible the management of
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extremely large and complex data collections."""
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toolchain = {'name': 'intel', 'version': '2018a'}
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toolchainopts = {'pic': True}
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source_urls = [
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'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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dependencies = [
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('zlib', '1.2.11', '', True),
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('Szip', '2.1', '', True),
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]
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moduleclass = 'data'
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34
q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb
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q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb
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# IT4Innovations 2019
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easyblock = 'CMakeMake'
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name = 'QMCPACK'
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version = '3.6.0'
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homepage = "https://qmcpack.org/"
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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.
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"""
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toolchain = {'name': 'intel', 'version': '2018a'}
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toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
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source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
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sources = ['v%(version)s.tar.gz']
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dependencies = [
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('CMake', '3.13.1', '', True),
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('libxml2', '2.9.4', '', True),
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('Boost', '1.68.0', '-serial'),
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('HDF5', '1.10.4', '-serial')
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]
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separate_build_dir = True
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configopts = ' -DENABLE_SOA=1 '
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sanity_check_paths = {
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'files': ['bin/qmcpack'],
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'dirs': ['bin'],
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}
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moduleclass = 'phys'
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@ -1,3 +1,5 @@
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# IT4Innovations 2019
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name = 'VTune'
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version = '2017_update5'
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@ -19,13 +21,13 @@ sanity_check_paths = {
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}
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# Do necessary post-install steps to build VTune kernel modules
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postinstallcmds = [
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'mkdir %(installdir)s/modules',
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'cd %(installdir)s/vtune_amplifier_xe/sepdk/src/ && '
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'./build-driver --install-dir=%(installdir)s/modules --non-interactive',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
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]
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#postinstallcmds = [
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# 'mkdir %(installdir)s/modules',
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# 'cd %(installdir)s/vtune_amplifier_xe/sepdk/src/ && '
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# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
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#]
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moduleclass = 'tools'
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@ -22,13 +22,13 @@ sanity_check_paths = {
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}
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# Do necessary post-install steps to build VTune kernel modules
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postinstallcmds = [
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'mkdir %(installdir)s/modules',
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'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
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'./build-driver --install-dir=%(installdir)s/modules --non-interactive',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
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'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
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]
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#postinstallcmds = [
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# 'mkdir %(installdir)s/modules',
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# 'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
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# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
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#]
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moduleclass = 'tools'
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33
v/VTune/VTune-2019_update2.eb
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33
v/VTune/VTune-2019_update2.eb
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# IT4Innovations 2019
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name = 'VTune'
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version = '2019_update2'
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homepage = 'http://software.intel.com/en-us/intel-vtune-amplifier-xe'
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description = "Intel VTune Amplifier XE 2016 is the premier performance profiler for C, C++, C#, Fortran, Assembly and Java."
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toolchain = {'name': 'dummy', 'version': ''}
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sources = ['vtune_amplifier_%(version)s.tar.gz']
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dontcreateinstalldir = 'True'
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# license file
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license_file = '/apps/licenses/intel/license.lic'
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sanity_check_paths = {
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'files': [],
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'dirs': ['vtune_amplifier_2019.2.0.584348'],
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}
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# Do necessary post-install steps to build VTune kernel modules
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#postinstallcmds = [
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# 'mkdir %(installdir)s/modules',
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# 'cd %(installdir)s/vtune_amplifier/sepdk/src/ && '
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# './build-driver --install-dir=%(installdir)s/modules --non-interactive',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/pax/insmod-pax -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/vtsspp/insmod-vtsspp -i',
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# 'sed "s|DEFAULT_GROUP=vtune|DEFAULT_GROUP=wheel|" %(installdir)s/modules/insmod-sep -i',
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#]
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moduleclass = 'tools'
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