Commit 9738176b authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: b/BCFtools/BCFtools-1.6-intel-2017a.eb

	new file:   b/BWA/BWA-0.7.17-intel-2017a.eb
	new file:   c/Clang/Clang-3.8.1-GCC-6.3.0-2.27.eb
	new file:   d/DMTCP/DMTCP-2.5.2.eb
	new file:   d/DMTCP/DMTCP-3.0.eb
	new file:   f/FFTW/FFTW-3.3.6-foss-2017a.eb
	new file:   h/HTSlib/HTSlib-1.6-intel-2017a.eb
	new file:   l/libsndfile/libsndfile-1.0.28.eb
	new file:   m/MPC/MPC-1.0.2.eb
	new file:   m/MPFR/MPFR-3.1.5.eb
	new file:   m/MPICH/MPICH-3.2.1-GCC-6.3.0-2.27.eb
	new file:   m/Mesa/Mesa-17.2.6-foss-2017a.eb
	new file:   n/NLopt/NLopt-2.4.2.eb
	new file:   n/nettle/nettle-3.3-foss-2017a.eb
	new file:   o/Octave/Octave-4.2.1-intel-2017a-mic.eb
	new file:   p/PAPI/PAPI-5.5.1.eb
	new file:   p/PROJ/PROJ-4.9.3-foss-2017a.eb
	new file:   r/R/R-3.4.2-intel-2017a.eb
	new file:   r/R/R-3.4.3-foss-2017a.eb
	new file:   s/SAMtools/SAMtools-1.6-intel-2017a.eb
	new file:   s/Singularity/Singularity-2.4.1.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
	modified:   v/VASP/VASP-5.4.4-intel-2015b-mkl=sequential.eb
	modified:   v/VASP/VASP-5.4.4-intel-2016a-CUDA-8.0.44-mkl=sequential.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-03.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=cluster.eb
	new file:   v/VASP/VASP-5.4.4-intel-2017a-mkl=paralel-test.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=paralel.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017b-mkl=cluster.eb
parent 8a3e5620
easyblock = 'ConfigureMake'
name = 'BCFtools'
version = '1.6'
homepage = 'http://www.htslib.org/'
description = """Samtools is a suite of programs for interacting with high-throughput sequencing data.
BCFtools - Reading/writing BCF2/VCF/gVCF files and calling/filtering/summarising SNP and short indel sequence variants"""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'optarch': True, 'pic': True}
sources = [SOURCELOWER_TAR_BZ2]
source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s']
#patches = ['BCFtools-%(version)s_extHTSlib_Makefile.patch']
dependencies = [
('zlib', '1.2.11', '', True),
('HTSlib', '1.6'),
('GSL', '2.3'),
('XZ', '5.2.3', '', True),
]
parallel = 1
skipsteps = ['configure']
buildopts = 'CC="$CC" CFLAGS="$CFLAGS" USE_GSL=1'
installopts = ' prefix=%(installdir)s'
postinstallcmds = [
'mkdir -p %(installdir)s/lib/plugins',
'cp -a plugins/*.so %(installdir)s/lib/plugins/.',
]
sanity_check_paths = {
'files': ['bin/%s' % x for x in ['bcftools', 'plot-vcfstats', 'vcfutils.pl']],
'dirs': ['lib/plugins'],
}
moduleclass = 'bio'
name = 'BWA'
version = '0.7.17'
homepage = 'http://bio-bwa.sourceforge.net/'
description = """Burrows-Wheeler Aligner (BWA) is an efficient program that aligns
relatively short nucleotide sequences against a long reference sequence such as the human genome."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'optarch': True, 'pic': True}
source_urls = [('http://sourceforge.net/projects/bio-bwa/files/', 'download')]
sources = [SOURCELOWER_TAR_BZ2]
dependencies = [
('zlib', '1.2.11', '', True),
]
moduleclass = 'bio'
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Copyright:: Copyright 2013-2015 Dmitri Gribenko, Ward Poelmans
# Authors:: Dmitri Gribenko <gribozavr@gmail.com>
# Authors:: Ward Poelmans <wpoely86@gmail.com>
# License:: GPLv2 or later, MIT, three-clause BSD.
# $Id$
##
name = "Clang"
version = "3.8.1"
homepage = "http://clang.llvm.org/"
description = """C, C++, Objective-C compiler, based on LLVM. Does not
include C++ standard library -- use libstdc++ from GCC."""
# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCC', 'version': '7.2.0-2.29'}
# Do not set optarch to True: it will cause the build to fail
toolchainopts = {'optarch': False}
source_urls = ["http://llvm.org/release/%(version)s"]
sources = [
"llvm-%(version)s.src.tar.xz",
"cfe-%(version)s.src.tar.xz",
"compiler-rt-%(version)s.src.tar.xz",
"polly-%(version)s.src.tar.xz",
"openmp-%(version)s.src.tar.xz",
]
dependencies = [
('GMP', '6.1.2', '', True),
]
builddependencies = [
('CMake', '3.9.1', '', True),
('Python', '2.7.13', '', True),
('libxml2', '2.9.4', '', True),
]
assertions = True
usepolly = True
build_targets = ['X86']
moduleclass = 'compiler'
easyblock = 'ConfigureMake'
name = 'DMTCP'
version = '2.5.2'
homepage = "http://dmtcp.sourceforge.net/index.html"
description = """DMTCP (Distributed MultiThreaded Checkpointing)
transparently checkpoints a single-host or distributed computation
in user-space -- with no modifications to user code or to the O/S."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://github.com/dmtcp/dmtcp/archive/']
sources = ['%(version)s.tar.gz']
configopts = '--enable-infiniband-support'
postinstallcmds = [
'cp test/ %(installdir)s/test -R',
'(cd %(installdir)s/test; make -j 8)',
]
sanity_check_paths = {
'files': ['bin/dmtcp_command', 'bin/dmtcp_discover_rm', 'bin/dmtcp_nocheckpoint', 'bin/dmtcp_srun_helper',
'bin/dmtcp_sshd', 'bin/dmtcp_coordinator', 'bin/dmtcp_launch', 'bin/dmtcp_restart', 'bin/dmtcp_ssh'],
'dirs': [],
}
moduleclass = 'tools'
easyblock = 'ConfigureMake'
name = 'DMTCP'
version = '3.0'
homepage = "http://dmtcp.sourceforge.net/index.html"
description = """DMTCP (Distributed MultiThreaded Checkpointing)
transparently checkpoints a single-host or distributed computation
in user-space -- with no modifications to user code or to the O/S."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://github.com/dmtcp/dmtcp/archive/']
sources = ['master.tar.gz']
configopts = '--enable-infiniband-support'
postinstallcmds = [
'cp test/ %(installdir)s/test -R',
'(cd %(installdir)s/test; make -j 8)',
]
sanity_check_paths = {
'files': ['bin/dmtcp_command', 'bin/dmtcp_discover_rm', 'bin/dmtcp_nocheckpoint', 'bin/dmtcp_srun_helper',
'bin/dmtcp_sshd', 'bin/dmtcp_coordinator', 'bin/dmtcp_launch', 'bin/dmtcp_restart', 'bin/dmtcp_ssh'],
'dirs': [],
}
moduleclass = 'tools'
easyblock = 'ConfigureMake'
name = 'FFTW'
version = '3.3.6'
homepage = 'http://www.fftw.org'
description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'optarch': True, 'pic': True}
source_urls = [homepage]
sources = ['fftw-%(version)s-pl1.tar.gz']
checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
common_configopts = "--enable-threads --enable-openmp --with-pic"
configopts = [
common_configopts + " --enable-single --enable-sse2 --enable-mpi",
common_configopts + " --enable-long-double --enable-mpi",
common_configopts + " --enable-quad-precision",
common_configopts + " --enable-sse2 --enable-mpi", # default as last
]
sanity_check_paths = {
'files': ['bin/fftw%s' % x for x in ['-wisdom', '-wisdom-to-conf', 'f-wisdom', 'l-wisdom', 'q-wisdom']] +
['include/fftw3%s' % x for x in ['-mpi.f03', '-mpi.h', '.f', '.f03',
'.h', 'l-mpi.f03', 'l.f03', 'q.f03']] +
['lib/libfftw3%s%s.a' % (x, y) for x in ['', 'f', 'l'] for y in ['', '_mpi', '_omp', '_threads']] +
['lib/libfftw3q.a', 'lib/libfftw3q_omp.a'],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'numlib'
easyblock = 'ConfigureMake'
name = 'HTSlib'
version = '1.6'
homepage = "http://www.htslib.org/"
description = """ A C library for reading/writing high-throughput sequencing data.
This package includes the utilities bgzip and tabix """
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s/']
sources = [SOURCELOWER_TAR_BZ2]
dependencies = [
('zlib', '1.2.11', '', True),
('XZ', '5.2.3', '', True),
]
sanity_check_paths = {
'files': ["bin/bgzip", "bin/tabix", "lib/libhts.%s" % SHLIB_EXT],
'dirs': [],
}
moduleclass = 'bio'
easyblock = 'ConfigureMake'
name = 'libsndfile'
version = '1.0.28'
homepage = 'http://www.mega-nerd.com/libsndfile'
description = """Libsndfile is a C library for reading and writing files containing sampled sound
(such as MS Windows WAV and the Apple/SGI AIFF format) through one standard library interface."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['http://www.mega-nerd.com/libsndfile/files/']
sources = [SOURCE_TAR_GZ]
checksums = ['1ff33929f042fa333aed1e8923aa628c3ee9e1eb85512686c55092d1e5a9dfa9']
builddependencies = [('binutils', '2.29')]
sanity_check_paths = {
'files': ['include/sndfile.h', 'include/sndfile.hh', 'lib/libsndfile.a', 'lib/libsndfile.%s' % SHLIB_EXT],
'dirs': ['bin'],
}
moduleclass = 'lib'
easyblock = 'ConfigureMake'
name = 'MPC'
version = '1.0.2'
homepage = 'http://www.multiprecision.org/'
description = """Gnu Mpc is a C library for the arithmetic of
complex numbers with arbitrarily high precision and correct
rounding of the result. It extends the principles of the IEEE-754
standard for fixed precision real floating point numbers to
complex numbers, providing well-defined semantics for every
operation. At the same time, speed of operation at high precision
is a major design goal."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['http://www.multiprecision.org/mpc/download/']
sources = [SOURCELOWER_TAR_GZ]
dependencies = [('GMP', '6.1.2'),
('MPFR', '3.1.5')]
runtest = 'check'
sanity_check_paths = {
'files': ['lib/libmpc.%s' % SHLIB_EXT, 'include/mpc.h'],
'dirs': []
}
moduleclass = 'math'
easyblock = 'ConfigureMake'
name = 'MPFR'
version = '3.1.5'
homepage = 'http://www.mpfr.org'
description = """The MPFR library is a C library for multiple-precision
floating-point computations with correct rounding."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['http://www.mpfr.org/mpfr-%(version)s/']
sources = [SOURCELOWER_TAR_BZ2]
dependencies = [('GMP', '6.1.2')]
# runtest = 'check'
sanity_check_paths = {
'files': ['lib/libmpfr.%s' % SHLIB_EXT, 'include/mpfr.h'],
'dirs': []
}
moduleclass = 'math'
name = 'MPICH'
version = '3.2.1'
homepage = 'http://www.mpich.org/'
description = """MPICH v3.x is an open source high-performance MPI 3.0 implementation.
It does not support InfiniBand (use MVAPICH2 with InfiniBand devices)."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['http://www.mpich.org/static/tarballs/%(version)s']
configopts="--enable-shared"
# Let's store the checksum in order to be sure it doesn't suddenly change
# checksums = ['f414cfa77099cd1fa1a5ae4e22db508a']
moduleclass = 'mpi'
# the purpose of the easyconfig is to build a Mesa for software rendering,
# not hardware rendering. This means you want at least SSE4.2. We build:
# - llvmpipe: the high-performance Gallium LLVM driver
# - swr: Intel's OpenSWR
# it will try to use the llvmpipe by default. It you want swr, do:
# GALLIUM_DRIVER=swr
easyblock = 'ConfigureMake'
name = 'Mesa'
version = '17.2.6'
homepage = 'http://www.mesa3d.org/'
description = """Mesa is an open-source implementation of the OpenGL specification -
a system for rendering interactive 3D graphics."""
toolchain = {'name': 'foss', 'version': '2017a'}
# swr detects and builds parts specific for AVX and AVX2. If we use
# -xHost, this always gets overwritten and will fail.
toolchainopts = {'optarch': False}
sources = [SOURCELOWER_TAR_XZ]
source_urls = [
'https://mesa.freedesktop.org/archive/',
'https://mesa.freedesktop.org/archive/%(version)s',
'ftp://ftp.freedesktop.org/pub/mesa/%(version)s',
'ftp://ftp.freedesktop.org/pub/mesa/older-versions/%(version_major)s.x/%(version)s',
]
#patches = ['Mesa-17.0.2_fix-strip-llvm-flags.patch']
builddependencies = [
('flex', '2.6.4', '', True),
('Bison', '3.0.4', '', True),
('Autotools', '20150215', '', True),
('pkg-config', '0.29.1', '', True),
('Mako', '1.0.6', '-Python-2.7.13', True),
('libxml2', '2.9.4', '-Python-2.7.13', True),
]
dependencies = [
('zlib', '1.2.11', '', True),
('nettle', '3.3'),
('libdrm', '2.4.76', '', True),
('LLVM', '4.0.0', '', ('GCC', '6.3.0-2.27')),
('X11', '20170314', '', True),
]
# GLU is not part anymore of Mesa package!
configopts = " --disable-osmesa --enable-gallium-osmesa --enable-gallium-llvm --enable-glx --disable-dri"
configopts += " --disable-gbm --disable-driglx-direct --with-gallium-drivers='swrast,swr' --disable-egl"
configopts += " --with-osmesa-bits=32 --enable-texture-float --enable-llvm-shared-libs "
buildopts = 'V=1'
sanity_check_paths = {
'files': ['lib/libGL.%s' % SHLIB_EXT, 'lib/libOSMesa.%s' % SHLIB_EXT,
'lib/libGLESv1_CM.%s' % SHLIB_EXT, 'lib/libGLESv2.%s' % SHLIB_EXT,
'include/GL/glext.h', 'include/GL/gl_mangle.h',
'include/GL/glx.h', 'include/GL/osmesa.h',
'include/GL/gl.h', 'include/GL/glxext.h',
'include/GL/glx_mangle.h', 'include/GLES/gl.h',
'include/GLES2/gl2.h', 'include/GLES3/gl3.h'],
'dirs': []
}
moduleclass = 'vis'
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
# Author: Pablo Escobar Lopez
# Swiss Institute of Bioinformatics
# Biozentrum - University of Basel
easyblock = 'ConfigureMake'
name = 'NLopt'
version = '2.4.2'
homepage = 'http://ab-initio.mit.edu/wiki/index.php/NLopt'
description = """ NLopt is a free/open-source library for nonlinear optimization,
providing a common interface for a number of different free optimization routines
available online as well as original implementations of various other algorithms. """
toolchain = {'name': 'dummy', 'version': ''}
toolchainopts = {'pic': True}
source_urls = ['http://ab-initio.mit.edu/nlopt/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['8099633de9d71cbc06cd435da993eb424bbcdbded8f803cdaa9fb8c6e09c8e89']
configopts = '--enable-shared'
sanity_check_paths = {
'files': ['lib/libnlopt.a', 'lib/libnlopt.%s' % SHLIB_EXT, 'include/nlopt.h'],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'numlib'
easyblock = 'ConfigureMake'
name = 'nettle'
version = '3.3'
homepage = 'http://www.lysator.liu.se/~nisse/nettle/'
description = """Nettle is a cryptographic library that is designed to fit easily
in more or less any context: In crypto toolkits for object-oriented
languages (C++, Python, Pike, ...), in applications like LSH or GNUPG,
or even in kernel space."""
toolchain = {'name': 'foss', 'version': '2017a'}
source_urls = [GNU_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('GMP', '6.1.2', '', True),
]
sanity_check_paths = {
'files': ['bin/%s' % x for x in ['nettle-hash', 'nettle-lfib-stream', 'pkcs1-conv', 'sexp-conv']] +
['lib64/libhogweed.a', 'lib64/libhogweed.%s' % SHLIB_EXT,
'lib64/libnettle.a', 'lib64/libnettle.%s' % SHLIB_EXT],
'dirs': ['include/nettle'],
}
moduleclass = 'lib'
easyblock = 'ConfigureMake'
name = 'Octave'
version = '4.2.1'
versionsuffix = '-mic'
homepage = 'http://www.gnu.org/software/octave/'
description = """GNU Octave is a high-level interpreted language, primarily intended for numerical computations."""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = ['%(name)s-%(version)s_intel.patch']
builddependencies = [
('Bison', '3.0.4', '', True),
('flex', '2.6.4', '', True),
('Autotools', '20150215', '', True),
('libtool', '2.4.6', '', True),
('gperf', '3.0.4'),
]
dependencies = [
('PCRE', '8.40', '', True),
('ncurses', '6.0', '', True),
('libreadline', '7.0', '', True),
('arpack-ng', '3.5.0'),
('cURL', '7.56.1', '', True),
('FLTK', '1.3.4', '', True),
('GLPK', '4.61'),
('GL2PS', '1.4.0'),
('Java', '1.8.0_121', '', True),
('zlib', '1.2.11', '', True),
('Qhull', '2015.2', '', True),
('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')),
('HDF5', '1.8.18', '-serial'),
('qrupdate', '1.1.2'),
('SuiteSparse', '4.5.5', '-METIS-5.1.0'),
]
configopts = ' CC="icc -mmic" MOC=$EBROOTQT5/bin/moc '
configopts += 'UIC=$EBROOTQT5/bin/uic '
configopts += 'RCC=$EBROOTQT5/bin/rcc '
configopts += 'LRELEASE=$EBROOTQT5/bin/lrelease '
# correct for both GCC and Intel compilers
configopts += '--enable-fortran-calling-convention=gfortran'
sanity_check_paths = {
'files': ['bin/octave'],
'dirs': []
}
sanity_check_commands = [('octave', '--eval "1+2"')]
moduleclass = 'math'
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders
#
# Copyright:: Copyright 2012-2014 Uni.Lu/LCSB, NTUA
# Authors:: Fotis Georgatos <fotis@cern.ch>
# License:: MIT/GPL
# $Id$
#
# This work implements a part of the HPCBIOS project and is a component of the policy:
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_07-02.html
##
easyblock = 'ConfigureMake'
name = 'PAPI'
version = '5.5.1'
homepage = 'http://icl.cs.utk.edu/projects/papi/'
description = """
PAPI provides the tool designer and application engineer with a consistent
interface and methodology for use of the performance counter hardware found
in most major microprocessors. PAPI enables software engineers to see, in near
real time, the relation between software performance and processor events.
In addition Component PAPI provides access to a collection of components
that expose performance measurement opportunites across the hardware and
software stack.
"""
toolchain = {'name': 'dummy', 'version': ''}
toolchainopts = {'pic': True}
source_urls = ['http://icl.cs.utk.edu/projects/papi/downloads/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['49dc2c2323f6164c4a7e81b799ed690ee73158671205e71501f849391dd2c2d4']
builddependencies = [
('binutils', '2.29'),
]
start_dir = 'src'
parallel = 1
runtest = 'fulltest'
sanity_check_paths = {
'files': ["bin/papi_%s" % x
for x in ["avail", "clockres", "command_line", "component_avail",
"cost", "decode", "error_codes", "event_chooser",
"mem_info", "multiplex_cost", "native_avail",
"version", "xml_event_info"]],
'dirs': [],
}
moduleclass = 'perf'
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Copyright:: Copyright 2014-2015 The Cyprus Institute
# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy>
# License:: MIT/GPL
#
##
easyblock = 'ConfigureMake'
name = 'PROJ'
version = '4.9.3'
homepage = 'http://trac.osgeo.org/proj/'
description = """Program proj is a standard Unix filter function which converts
geographic longitude and latitude coordinates into cartesian coordinates"""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['http://download.osgeo.org/proj/']
sources = [SOURCELOWER_TAR_GZ]
sanity_check_paths = {
'files': ['bin/cs2cs', 'bin/geod', 'bin/invgeod', 'bin/invproj',
'bin/nad2bin', 'bin/proj'],
'dirs': [],
}
moduleclass = 'lib'
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name = 'SAMtools'
version = '1.6'
homepage = 'http://www.htslib.org/'
description = """SAM Tools provide various utilities for manipulating alignments in the SAM format,
including sorting, merging, indexing and generating alignments in a per-position format."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'optarch': True, 'pic': True}
source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s']
sources = [SOURCELOWER_TAR_BZ2]
# Patch Makefile to link against zlib provided by EB
#patches = ['SAMtools-1.3_Makefile.patch']
dependencies = [
('ncurses', '6.0', '', True),
('zlib', '1.2.11', '', True),
('XZ', '5.2.3', '', True),
]
moduleclass = 'bio'
easyblock = 'ConfigureMake'
name = 'Singularity'
version = '2.4.1'
homepage = 'http://gmkurtzer.github.io/singularity'
description = """Singularity is a container platform focused on supporting \"Mobility of Compute\""""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://github.com/gmkurtzer/singularity/archive/']
sources = ['%(version)s.tar.gz']
builddependencies = [('Autotools', '20150215')]
preconfigopts = './autogen.sh && '
modextravars = {'SINGULARITY_OVERLAYFS_ENABLED': '1'}
modluafooter = 'add_property("state","experimental")'
moduleclass = 'tools'
......@@ -7,7 +7,11 @@ versionsuffix = '-24Jun15'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2015b'}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-24Jun15'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2017.00'}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-24Jun15'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2017a}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-mkl=sequential'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2015b'}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-CUDA-8.0.44-mkl=sequential'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2016a'}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-O3'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'pic': True, 'usempi': True}
......
......@@ -7,7 +7,11 @@ versionsuffix = '-mkl=cluster'
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."""
from first principles.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'pic': True, 'usempi': True}
......