Commit 9f5cb432 authored by Lukáš Krupčík's avatar Lukáš Krupčík

modified: i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb

	modified:   v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb
	modified:   v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb
	modified:   v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb
	new file:   v/VASP/VASP-5.4.4-intel-2017a.eb
	deleted:    a/Armadillo/Armadillo
	deleted:    v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb
	deleted:    v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb
	deleted:    v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb
parent 4c031939
......@@ -32,7 +32,7 @@ postinstallcmds = [
]
modextravars = {
'MKL_EXAMPLES': ''%(installdir)s/mkl/examples/',
'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
}
moduleclass = 'numlib'
easyblock = 'MakeCp'
name = 'VASP'
version = '5.4.1'
versionsuffix = '-24Jun15-UV'
homepage = 'http://www.vasp.at'
description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
from first principles."""
toolchain = {'name': 'intel', 'version': '2015b'}
toolchainopts = {'pic': True, 'usempi': True}
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
sources = ['vasp.5.4.1.tar']
dependencies = [
('FFTW', '3.3.4'),
('zlib', '1.2.8'),
]
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
# path to libfftw3xf_intel.a is hardcoded in makefile.include
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '
buildopts = 'all BLACS="$LIBBLACS" '
parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
'dirs': []
}
moduleclass = 'phys'
......@@ -13,7 +13,7 @@ toolchain = {'name': 'intel', 'version': '2015b'}
toolchainopts = {'pic': True, 'usempi': True}
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
sources = ['vasp.5.4.1.tar']
sources = ['vasp.5.4.1.tar.gz']
dependencies = [
('FFTW', '3.3.4'),
......
......@@ -13,11 +13,11 @@ toolchain = {'name': 'intel', 'version': '2017.00'}
toolchainopts = {'pic': True, 'usempi': True}
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
sources = ['vasp.5.4.1.tar']
sources = ['vasp.5.4.1.tar.gz']
dependencies = [
('FFTW', '3.3.5'),
('zlib', '1.2.8'),
('zlib', '1.2.8', '', True),
]
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
......
......@@ -16,8 +16,8 @@ toolchainopts = {'pic': True, 'usempi': True}
sources = ['vasp.5.4.1.tar']
dependencies = [
('FFTW', '3.3.5'),
('zlib', '1.2.11'),
('FFTW', '3.3.6'),
('zlib', '1.2.11', '', True),
]
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
......
easyblock = 'MakeCp'
name = 'VASP'
version = '5.4.1'
homepage = 'http://www.vasp.at'
description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
from first principles."""
toolchain = {'name': 'intel', 'version': '2016.02-GCC-4.9'}
toolchainopts = {'usempi': True}
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
sources = [SOURCELOWER_TAR_GZ]
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
# path to libfftw3xf_intel.a is hardcoded in makefile.include
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '
buildopts = 'all BLACS="$LIBBLACS" '
parallel = 1
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
sanity_check_paths = {
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
'dirs': []
}
moduleclass = 'phys'
easyblock = 'MakeCp'
name = 'VASP'
version = '5.4.1'
versionsuffix = '-24Jun15-UV'
version = '5.4.4'
homepage = 'http://www.vasp.at'
description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
from first principles."""
toolchain = {'name': 'intel', 'version': '2015b'}
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'pic': True, 'usempi': True}
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
sources = ['vasp.5.4.1.tar']
sources = ['%s.%s.tar.gz' % (name.lower(), version)]
dependencies = [
('FFTW', '3.3.4'),
('zlib', '1.2.8'),
('FFTW', '3.3.6'),
('zlib', '1.2.11', '', True),
]
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
......@@ -25,10 +24,13 @@ prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
# path to libfftw3xf_intel.a is hardcoded in makefile.include
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
prebuildopts += 'sed -i "s|-mkl=sequential||" makefile.include && '
# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '
buildopts = 'all BLACS="$LIBBLACS" '
buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
parallel = 1
......
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