From 5ecd83982f5e133bde1449920ba1162ce0e71494 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Tue, 11 Jun 2019 08:39:15 +0200 Subject: [PATCH] new file: a/Automake/Automake-1.15.1.eb new file: a/Autotools/Autotools-20170619.eb new file: e/ELPA/ELPA-2015.02.002-intel-2018a.eb new file: e/ELPA/ELPA-2017.11.001-intel-2018a.eb new file: w/WIEN2k/WIEN2k-18.2-intel-2018a.eb --- a/Automake/Automake-1.15.1.eb | 26 +++++++++++++ a/Autotools/Autotools-20170619.eb | 24 ++++++++++++ e/ELPA/ELPA-2015.02.002-intel-2018a.eb | 52 ++++++++++++++++++++++++++ e/ELPA/ELPA-2017.11.001-intel-2018a.eb | 46 +++++++++++++++++++++++ w/WIEN2k/WIEN2k-18.2-intel-2018a.eb | 47 +++++++++++++++++++++++ 5 files changed, 195 insertions(+) create mode 100644 a/Automake/Automake-1.15.1.eb create mode 100644 a/Autotools/Autotools-20170619.eb create mode 100644 e/ELPA/ELPA-2015.02.002-intel-2018a.eb create mode 100644 e/ELPA/ELPA-2017.11.001-intel-2018a.eb create mode 100644 w/WIEN2k/WIEN2k-18.2-intel-2018a.eb diff --git a/a/Automake/Automake-1.15.1.eb b/a/Automake/Automake-1.15.1.eb new file mode 100644 index 00000000..d60dcfcb --- /dev/null +++ b/a/Automake/Automake-1.15.1.eb @@ -0,0 +1,26 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'Automake' +version = "1.15.1" + +homepage = 'http://www.gnu.org/software/automake/automake.html' + +description = "Automake: GNU Standards-compliant Makefile generator" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://mirror.checkdomain.de/gnu/automake/'] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('Autoconf', '2.69'), +] + +sanity_check_paths = { + 'files': ['bin/automake', 'bin/aclocal'], + 'dirs': [] +} + +moduleclass = 'devel' diff --git a/a/Autotools/Autotools-20170619.eb b/a/Autotools/Autotools-20170619.eb new file mode 100644 index 00000000..d192d8de --- /dev/null +++ b/a/Autotools/Autotools-20170619.eb @@ -0,0 +1,24 @@ +easyblock = 'Bundle' + +name = 'Autotools' +version = '20170619' # date of the most recent change + +homepage = 'http://autotools.io' + +description = """ + This bundle collect the standard GNU build tools: Autoconf, Automake + and libtool +""" + +toolchain = {'name': 'dummy', 'version': ''} + +dependencies = [ + ('Autoconf', '2.69'), # 20120424 + ('Automake', '1.15.1'), # 20170619 + ('libtool', '2.4.6'), # 20150215 +] + +# Pure bundle -- no need to specify 'binutils' used when building GCCcore +# toolchain as build dependency + +moduleclass = 'devel' diff --git a/e/ELPA/ELPA-2015.02.002-intel-2018a.eb b/e/ELPA/ELPA-2015.02.002-intel-2018a.eb new file mode 100644 index 00000000..f1186c82 --- /dev/null +++ b/e/ELPA/ELPA-2015.02.002-intel-2018a.eb @@ -0,0 +1,52 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# $Id$ +# +## + +easyblock = 'ConfigureMake' + +name = 'ELPA' +version = '2015.02.002' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['c26201de0c226cb659350b048d74f555c316df3029a0eba7a95ff9903dfac872'] + +builddependencies = [ + ('Autotools', '20170619', '', True), +] + +preconfigopts = 'autoreconf && ' + +common_configopts = 'FCFLAGS="-I$EBROOTIMKL/mkl/include/intel64/lp64 -nofor_main $FCFLAGS" ' +common_configopts += 'LIBS="$LIBSCALAPACK" ' + +configopts = [ + common_configopts + '--enable-openmp ', + common_configopts, # Default version last, so we can get the normal config.h/config-f90.h installed afterwards. +] + +buildopts = ' V=1 ' + +postinstallcmds = [ + 'cp config.h config-f90.h %(installdir)s/share/doc/elpa/examples', +] + +sanity_check_paths = { + 'files': ['lib/libelpa.a', 'lib/libelpa.%s' % SHLIB_EXT, 'lib/libelpa_openmp.a', + 'lib/libelpa_openmp.%s' % SHLIB_EXT, 'share/doc/elpa/examples/config.h', + 'share/doc/elpa/examples/config-f90.h'], + 'dirs': ['bin', 'include/elpa-%(version)s/elpa', 'include/elpa-%(version)s/modules', 'lib/pkgconfig'], +} + +moduleclass = 'math' diff --git a/e/ELPA/ELPA-2017.11.001-intel-2018a.eb b/e/ELPA/ELPA-2017.11.001-intel-2018a.eb new file mode 100644 index 00000000..5c2be3bb --- /dev/null +++ b/e/ELPA/ELPA-2017.11.001-intel-2018a.eb @@ -0,0 +1,46 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild +# +# Authors:: Inge Gutheil , Alan O'Cais +# License:: MIT/GPL +# $Id$ +# +## + +easyblock = 'ConfigureMake' + +name = 'ELPA' +version = '2017.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +preconfigopts = 'autoreconf && ' + +common_configopts = 'FCFLAGS="-I$EBROOTIMKL/mkl/include/intel64/lp64 $FCFLAGS" ' +common_configopts += 'LIBS="$LIBSCALAPACK" ' + +configopts = [ + common_configopts + '--enable-openmp ', + common_configopts, # Default version last, so we can get the normal config.h/config-f90.h installed afterwards. +] + +buildopts = ' V=1 ' + +sanity_check_paths = { + 'files': ['lib/libelpa.a', 'lib/libelpa.%s' % SHLIB_EXT, 'lib/libelpa_openmp.a', + 'lib/libelpa_openmp.%s' % SHLIB_EXT], + 'dirs': ['bin', 'include/elpa-%(version)s/elpa', 'include/elpa-%(version)s/modules', 'lib/pkgconfig'], +} + +moduleclass = 'math' diff --git a/w/WIEN2k/WIEN2k-18.2-intel-2018a.eb b/w/WIEN2k/WIEN2k-18.2-intel-2018a.eb new file mode 100644 index 00000000..5e18b72d --- /dev/null +++ b/w/WIEN2k/WIEN2k-18.2-intel-2018a.eb @@ -0,0 +1,47 @@ +# IT4Innovations 2019 +# +#/apps/easybuild/it4i-easyblocks/easyblocks/w/wien2k.py + +name = 'WIEN2k' +version = '18.2' + +homepage = 'http://www.wien2k.at/' +description = """The program package WIEN2k allows to perform electronic structure calculations of solids +using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave +((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. +WIEN2k is an all-electron scheme including relativistic effects and has many features.""" + +toolchain = {'name': 'intel', 'version': '2018a'} + +sources = ['%(name)s_%(version)s.tar.gz'] + +dependencies = [ + ('ELPA', '2015.02.002'), + ('FFTW', '3.3.7'), + ('libxc', '4.2.3'), +] + +osdependencies = ['glib-devel'] # required for libpthread.a + +remote = 'pbsssh' +wien_mpirun = 'mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_' +use_remote = True +mpi_remote = False +wien_granularity = True +taskset = 'no' + +tests = [ + # test case 1: NaCl + ('NaCl', '-b', '-i 3', [r'^:DIS.*0.12', r'^:ENE.*-1248.14']), + # test case 2: TiO2 + ('TiO2', + '-b -numk 1000 -rkmax 7.5', + '-in1ef -cc 0.00001 -fc 0.5 -i 100', + [ + r'^:ENE.*-4018.07', + r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces', + r'^:FGL002.*14.*total forces', + ]), +] + +moduleclass = 'chem'