Commit 52aa0aa0 authored by Lukáš Krupčík's avatar Lukáš Krupčík

modified: c/ChronusQ/ChronusQ-20180802-intel-2017a.eb

	new file:   c/ChronusQ/ChronusQ-20180802-intel-2017c.eb
	new file:   c/cURL/cURL-7.61.1-GCC-6.3.0-2.27.eb
	new file:   d/Doxygen/Doxygen-1.8.14-GCC-6.3.0-2.27.eb
	new file:   e/Eigen/Eigen-3.3.5-GCC-6.3.0-2.27.eb
	new file:   e/expat/expat-2.2.6-GCC-6.3.0-2.27.eb
	new file:   g/GDAL/GDAL-2.3.2-Py-2.7.eb
	new file:   g/GEOS/GEOS-3.7.0-GCC-6.3.0-2.27-Py-2.7.eb
	new file:   g/Go/Go-1.11.1.eb
	new file:   j/JasPer/JasPer-2.0.14-GCC-6.3.0-2.27.eb
	new file:   j/Julia/Julia-1.0.1-intel-2017c-Py-2.7.eb
	new file:   l/LibTIFF/LibTIFF-4.0.7-GCC-6.3.0-2.27.eb
	new file:   l/libjpeg-turbo/libjpeg-turbo-2.0.0-GCC-6.3.0-2.27.eb
	new file:   l/libxml2/libxml2-2.9.8-GCC-6.3.0-2.27.eb
	new file:   n/netCDF/netCDF-4.6.1-GCC-6.3.0-2.27.eb
	new file:   p/PCRE/PCRE-8.42-GCC-6.3.0-2.27.eb
	new file:   s/SQLite/SQLite-3.25.2-GCC-6.3.0-2.27.eb
	new file:   s/SWIG/SWIG-3.0.12-GCC-6.3.0-2.27-Py-2.7.eb
	new file:   s/Szip/Szip-2.1.1-GCC-6.3.0-2.27.eb
parent c552d11f
Pipeline #5171 passed with stage
in 20 seconds
......@@ -16,7 +16,7 @@ source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
dependencies = [
('HDF5', '1.8.17'),
('HDF5', '1.8.18', '-serial'),
('Boost', '1.63.0'),
('Eigen', '3.3.3', '', True),
]
......@@ -25,14 +25,20 @@ builddependencies = [
('CMake', '3.9.0', '', True),
]
#separate_build_dir = True
maxparallel = 1
prebuildopts = 'bin/buildlibint 28 && '
srcdir = '..'
preconfigopts = "mkdir build && cd build && "
prebuildopts = 'bin/buildlibint 28 && cd build && '
configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += "-DBOOST_ROOT=$EBROOTBOOST "
configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
configopts += "-DCQ_ENABLE_MPI=ON "
#configopts += "-DCQ_ENABLE_MPI=ON "
sanity_check_paths = {
'files': [],
......
# IT4Innovations 2018
easyblock = 'CMakeMake'
name = 'ChronusQ'
version = '20180802'
versionsuffix = '-test'
homepage = 'https://github.com/liresearchgroup/chronusq_public'
description = """ChronusQ is a high-performance computational chemistry software package
with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'usempi': True}
source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
sources = ['chronusq_public.tar.gz']
dependencies = [
('HDF5', '1.10.1', '-serial', ('GCC', '6.3.0-2.27')),
('Boost', '1.68.0', '-serial'),
('Eigen', '3.3.5', '', ('GCC', '6.3.0-2.27')),
]
builddependencies = [
('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')),
]
separate_build_dir = True
maxparallel = 1
configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += "-DBOOST_ROOT=$EBROOTBOOST "
configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
configopts += "-DCQ_ENABLE_MPI=ON "
install_cmd = "cp -a src/ %(installdir)s/src"
sanity_check_paths = {
'files': [],
'dirs': ['bin']
}
moduleclass = 'chem'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'cURL'
version = '7.61.1'
homepage = 'http://curl.haxx.se'
description = 'libcurl is a free and easy-to-use client-side URL transfer library'
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['http://curl.haxx.se/download/']
osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
sanity_check_paths = {
'files': ['bin/curl', 'lib/libcurl.a', 'lib/libcurl.%s' % SHLIB_EXT],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'tools'
# IT4Innovations 2018
name = 'Doxygen'
version = '1.8.14'
homepage = 'http://www.doxygen.org'
description = """Doxygen is a documentation system for C++, C, Java, Objective-C, Python,
IDL (Corba and Microsoft flavors), Fortran, VHDL, PHP, C#, and to some extent D."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
sources = ['%(namelower)s-%(version)s.src.tar.gz']
source_urls = ['http://ftp.stack.nl/pub/users/dimitri/']
builddependencies = [
('flex', '2.6.4', '', True),
('Bison', '3.0.4', '', True),
('CMake', '3.11.4')
]
moduleclass = 'devel'
# IT4Innovations 2018
name = 'Eigen'
version = '3.3.5'
homepage = 'http://eigen.tuxfamily.org/index.php?title=Main_Page'
description = """
Eigen is a C++ template library for linear algebra:
matrices, vectors, numerical solvers, and related algorithms.
"""
# only includes header files, so no need for a non-dummy toolchain
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://bitbucket.org/%(namelower)s/%(namelower)s/get']
sources = ['%(version)s.tar.bz2']
checksums = ['7352bff3ea299e4c7d7fbe31c504f8eb9149d7e685dec5a12fbaa26379f603e2']
# stick to latest CMake 3.9.x, since more recent CMake versions require a C++ compiler that supports C++11,
# which may not be available yet in older OSs (e.g. CentOS 6.x)
builddependencies = [('CMake', '3.11.4')]
moduleclass = 'math'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'expat'
version = '2.2.6'
homepage = 'http://expat.sourceforge.net/'
description = """Expat is an XML parser library written in C. It is a stream-oriented parser in which an application
registers handlers for things the parser might find in the XML document (like start tags)"""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
configopts = " --without-docbook "
sources = [SOURCELOWER_TAR_BZ2]
source_urls = [SOURCEFORGE_SOURCE]
moduleclass = 'tools'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'GDAL'
version = '2.3.2'
versionsuffix = '-Py-2.7'
homepage = 'http://www.gdal.org/'
description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style
Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model
to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for
data translation and processing."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://download.osgeo.org/gdal/%(version)s/']
sources = [SOURCELOWER_TAR_XZ]
#patches = ['GDAL-%(version)s_fix-uchar-definition.patch']
dependencies = [
('Py', '2.7', '', True),
('netCDF', '4.6.1'),
('expat', '2.2.6'),
('GEOS', '3.7.0', versionsuffix),
('SQLite', '3.25.2'),
('libxml2', '2.9.8'),
('libpng', '1.6.29'),
('libjpeg-turbo', '2.0.0'),
('JasPer', '2.0.14'),
('LibTIFF', '4.0.7'),
('zlib', '1.2.11', '', True),
('cURL', '7.61.1'),
('PCRE', '8.42'),
]
configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ --with-netcdf=$EBROOTNETCDF'
configopts += ' --with-xml2=$EBROOTLIBXML2 --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO'
configopts += ' --with-png=$EBROOTLIBPNG --with-sqlite3=$EBROOTSQLITE --with-jasper=$EBROOTJASPER'
configopts += ' --with-libtiff=$EBROOTLIBTIFF --with-pcre=$EBROOTPCRE --with-python=$EBROOTPYTHON/bin/python'
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
sanity_check_paths = {
'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT],
'dirs': ['bin', 'include', 'lib/python2.7/site-packages']
}
moduleclass = 'data'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'GEOS'
version = '3.7.0'
versionsuffix = '-Py-2.7'
homepage = 'http://trac.osgeo.org/geos'
description = """GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)"""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://download.osgeo.org/geos/']
sources = [SOURCELOWER_TAR_BZ2]
dependencies = [
('Py', '2.7', '', True)
]
builddependencies = [
('SWIG', '3.0.12', versionsuffix)
]
configopts = '--enable-python'
modextrapaths = {'PYTHONPATH': 'lib/python2.7site-packages'}
sanity_check_paths = {
'files': [
'bin/geos-config',
'lib/libgeos.%s' %
SHLIB_EXT,
'lib/libgeos.a',
'include/geos.h'],
'dirs': [
'lib/python2.7/site-packages/geos']}
moduleclass = 'math'
# It4Innovations 2018
easyblock = 'Tarball'
name = 'Go'
version = '1.11.1'
homepage = 'http://www.golang.org'
description = """Go is an open source programming language that makes it easy to build
simple, reliable, and efficient software."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://dl.google.com/go/']
sources = ['%(namelower)s%(version)s.linux-amd64.tar.gz']
checksums = ['2871270d8ff0c8c69f161aaae42f9f28739855ff5c5204752a8d92a1c9f63993']
sanity_check_paths = {
'files': ['bin/go', 'bin/gofmt'],
'dirs': ['api', 'doc', 'lib', 'pkg'],
}
modextravars = {'GOROOT': '%(installdir)s'}
moduleclass = 'compiler'
# IT4Innovatons 2018
easyblock = 'CMakeMake'
name = 'JasPer'
version = '2.0.14'
homepage = 'http://www.ece.uvic.ca/~frodo/jasper/'
description = """The JasPer Project is an open-source initiative to provide a free
software-based reference implementation of the codec specified in the JPEG-2000 Part-1 standard."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['http://www.ece.uvic.ca/~frodo/jasper/software/']
builddependencies = [
('CMake', '3.11.4'),
]
separate_build_dir = True
configopts = '-DJAS_ENABLE_DOC=OFF '
sanity_check_paths = {
'files': ['bin/jasper', ('lib/libjasper.%s' % SHLIB_EXT, 'lib64/libjasper.%s' % SHLIB_EXT)],
'dirs': ['include'],
}
moduleclass = 'vis'
# IT4Innovations 2018
easyblock = 'MakeCp'
name = 'Julia'
version = '1.0.1'
homepage = 'http://julialang.org'
description = """Julia is a high-level, high-performance dynamic programming language for technical computing,
with syntax that is familiar to users of other technical computing environments.
It provides a sophisticated compiler, distributed parallel execution, numerical accuracy,
and an extensive mathematical function library. Julia’s Base library, largely written in Julia itself,
also integrates mature, best-of-breed open source C and Fortran libraries for linear algebra, random number generation
, signal processing, and string processing. In addition, the Julia developer community is contributing a number of external
packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities,
provides a powerful browser-based graphical notebook interface to Julia."""
toolchain = {'name': 'intel', 'version': '2017c'}
source_urls = ['https://github.com/JuliaLang/julia/releases/download/v%(version)s/']
sources = ['%(name)s-%(version)s.tar.gz']
dependencies = [
('Py', '2.7', '', True),
('git', '2.18.0', '', True),
('CMake', '3.11.4', '-GCC-6.3.0-2.27', True)
]
buildopts = 'MARCH=native USE_INTEL_MKL=1 USE_INTEL_MKL_FFT=1 USE_INTEL_LIBM=1 USEICC=1 USEICC=1 USEIFC=1'
#buildopts = 'MARCH=native'
files_to_copy = ['usr/*']
parallel = 1
sanity_check_paths = {
'files': ['bin/julia'],
'dirs': []
}
moduleclass = 'math'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'LibTIFF'
version = '4.0.7'
homepage = 'http://download.osgeo.org/libtiff/'
description = "tiff: Library and tools for reading and writing TIFF data files"
source_urls = ['https://download.osgeo.org/libtiff/']
sources = ['tiff-%(version)s.tar.gz']
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
sanity_check_paths = {
'files': ['bin/tiffinfo'],
'dirs': [],
}
moduleclass = 'lib'
# IT4Innovations 2018
easyblock = 'CMakeMake'
name = 'libjpeg-turbo'
version = '2.0.0'
homepage = 'http://sourceforge.net/projects/libjpeg-turbo/'
description = """libjpeg-turbo is a fork of the original IJG libjpeg which uses SIMD to accelerate baseline JPEG
compression and decompression. libjpeg is a library that implements JPEG image encoding, decoding and transcoding.
"""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('NASM', '2.13.03', '', True),
]
builddependencies = [
('CMake', '3.11.4'),
]
#configopts = "--with-jpeg8"
runtest = "test"
sanity_check_paths = {
'files': [
'bin/cjpeg',
'bin/djpeg',
'bin/jpegtran',
'bin/rdjpgcom',
'bin/tjbench',
'bin/wrjpgcom',
'lib/libjpeg.a',
'lib/libjpeg.%s' %
SHLIB_EXT,
'lib/libturbojpeg.a',
'lib/libturbojpeg.%s' %
SHLIB_EXT],
'dirs': [
'include',
'share'],
}
moduleclass = 'lib'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'libxml2'
version = '2.9.8'
homepage = 'http://xmlsoft.org/'
description = """Libxml2 is the XML C parser and toolchain developed for the Gnome project
(but usable outside of the Gnome platform)."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
source_urls = [
'http://xmlsoft.org/sources/',
'http://xmlsoft.org/sources/old/'
]
sources = [SOURCELOWER_TAR_GZ]
configopts = 'CC="$CC" CXX="$CXX" --with-pic --without-python --with-zlib=$EBROOTZLIB'
dependencies = [
('zlib', '1.2.11', '', True)
]
sanity_check_paths = {
'files': [
('lib/libxml2.a', 'lib64/libxml2.a'), ('lib/libxml2.%s' %
SHLIB_EXT, 'lib64/libxml2.%s' %
SHLIB_EXT)], 'dirs': [
'bin', 'include/libxml2/libxml'], }
moduleclass = 'lib'
# IT4Innovations 2018
name = 'netCDF'
version = '4.6.1'
homepage = 'http://www.unidata.ucar.edu/software/netcdf/'
description = """NetCDF (network Common Data Form) is a set of software libraries
and machine-independent data formats that support the creation, access, and sharing of array-oriented
scientific data."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
sources = ['v%(version)s.tar.gz']
source_urls = [
'https://github.com/Unidata/netcdf-c/archive/'
]
dependencies = [
('HDF5', '1.10.1', '-serial'),
('cURL', '7.61.1'),
('Szip', '2.1.1'),
]
builddependencies = [
('CMake', '3.11.4'),
('Doxygen', '1.8.14'),
]
# make sure both static and shared libs are built
configopts = [
"-DBUILD_SHARED_LIBS=OFF ",
"-DBUILD_SHARED_LIBS=ON ",
]
moduleclass = 'data'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'PCRE'
version = '8.42'
homepage = 'http://www.pcre.org/'
description = """The PCRE library is a set of functions that implement regular expression pattern matching using
the same syntax and semantics as Perl 5."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
configopts = "--with-pic --disable-cpp --enable-utf --enable-unicode-properties"
moduleclass = 'devel'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'SQLite'
version = '3.25.2'
homepage = 'http://www.sqlite.org/'
description = 'SQLite: SQL Database Engine in a C Library'
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://www.sqlite.org/2018/']
version_minor_etc = version.split('.')[1:]
version_minor_etc += '0' * (3 - len(version_minor_etc))
version_str = '%(version_major)s' + ''.join('%02d' % int(x)
for x in version_minor_etc)
sources = [
'sqlite-autoconf-%s.tar.gz' % version_str,
'sqlite-amalgamation-%s.zip' % version_str,
]
dependencies = [
('libreadline', '7.0', '', True),
('Tcl', '8.6.6', '', True),
]
sanity_check_paths = {
'files': [
'bin/sqlite3',
'include/sqlite3ext.h',
'include/sqlite3.h',
'lib/libsqlite3.a',
'lib/libsqlite3.%s' %
SHLIB_EXT],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'devel'
# IT4Innovations 2018
name = 'SWIG'
version = '3.0.12'
versionsuffix = '-Py-2.7'
homepage = 'http://www.swig.org/'
description = """SWIG is a software development tool that connects programs written in C and C++ with
a variety of high-level programming languages."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True, 'opt': True, 'optarch': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('Py', '2.7', '', True),
('PCRE', '8.42'),
]
moduleclass = 'devel'
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'Szip'
version = '2.1.1'
homepage = 'http://www.hdfgroup.org/doc_resource/SZIP/'
description = "Szip compression software, providing lossless compression of scientific data"
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://www.hdfgroup.org/ftp/lib-external/szip/%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
configopts = "--with-pic"
sanity_check_paths = {
'files': [
"lib/libsz.a", "lib/libsz.so"] + [
"include/%s" %
x for x in [
"ricehdf.h", "szip_adpt.h", "szlib.h"]], 'dirs': [], }
moduleclass = 'tools'
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