Commit 5ecd8398 authored by Lukáš Krupčík's avatar Lukáš Krupčík

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
parent 647491a9
# 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'
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'
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
# 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'
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
# 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'
# 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'
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