From b9324ebf789a4f60a3fac9716e17036b9b3f39e4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Tue, 15 Jan 2019 06:59:56 +0100 Subject: [PATCH] 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 --- b/Boost/Boost-1.68.0-intel-2018a-serial.eb | 28 +++++++++++++++ ...2018.1-intel-2017c-hybrid-single-PLUMED.eb | 2 +- g/GSL/GSL-2.5-intel-2017c.eb | 2 ++ h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb | 23 +++++++++++++ q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb | 34 +++++++++++++++++++ v/VTune/VTune-2017_update5.eb | 18 +++++----- v/VTune/VTune-2018_update3.eb | 16 ++++----- v/VTune/VTune-2019_update2.eb | 33 ++++++++++++++++++ 8 files changed, 139 insertions(+), 17 deletions(-) create mode 100644 b/Boost/Boost-1.68.0-intel-2018a-serial.eb create mode 100644 h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb create mode 100644 q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb create mode 100644 v/VTune/VTune-2019_update2.eb diff --git a/b/Boost/Boost-1.68.0-intel-2018a-serial.eb b/b/Boost/Boost-1.68.0-intel-2018a-serial.eb new file mode 100644 index 00000000..16bbb5cb --- /dev/null +++ b/b/Boost/Boost-1.68.0-intel-2018a-serial.eb @@ -0,0 +1,28 @@ +# 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' diff --git a/g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb b/g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb index 0513ef2e..0ca827a4 100644 --- a/g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb +++ b/g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb @@ -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 = [ diff --git a/g/GSL/GSL-2.5-intel-2017c.eb b/g/GSL/GSL-2.5-intel-2017c.eb index fd0b4bbd..add04328 100644 --- a/g/GSL/GSL-2.5-intel-2017c.eb +++ b/g/GSL/GSL-2.5-intel-2017c.eb @@ -1,3 +1,5 @@ +# IT4Innovations 2019 + easyblock = 'ConfigureMake' name = 'GSL' diff --git a/h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb b/h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb new file mode 100644 index 00000000..4ba67087 --- /dev/null +++ b/h/HDF5/HDF5-1.10.4-intel-2018a-serial.eb @@ -0,0 +1,23 @@ +# 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' diff --git a/q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb b/q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb new file mode 100644 index 00000000..fbafa8d2 --- /dev/null +++ b/q/QMCPACK/QMCPACK-3.6.0-intel-2018a.eb @@ -0,0 +1,34 @@ +# 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' diff --git a/v/VTune/VTune-2017_update5.eb b/v/VTune/VTune-2017_update5.eb index 8792e06f..5dbb2fb5 100644 --- a/v/VTune/VTune-2017_update5.eb +++ b/v/VTune/VTune-2017_update5.eb @@ -1,3 +1,5 @@ +# 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' diff --git a/v/VTune/VTune-2018_update3.eb b/v/VTune/VTune-2018_update3.eb index 54381434..3e7fd5be 100644 --- a/v/VTune/VTune-2018_update3.eb +++ b/v/VTune/VTune-2018_update3.eb @@ -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' diff --git a/v/VTune/VTune-2019_update2.eb b/v/VTune/VTune-2019_update2.eb new file mode 100644 index 00000000..55ff6f69 --- /dev/null +++ b/v/VTune/VTune-2019_update2.eb @@ -0,0 +1,33 @@ +# 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'