Commit 58411e55 authored by Easy Build's avatar Easy Build

modified: a/ABINIT/ABINIT-8.6.1-intel-2017a.eb

	new file:   b/byacc/byacc-20170509.eb
	new file:   c/CP2K/CP2K-5.1-intel-2017a.eb
	new file:   g/GMP/GMP-5.0.5.eb
	new file:   g/guile/guile-1.8.8.eb
	new file:   l/Libint/Libint-1.1.6-intel-2017a.eb
	new file:   l/libmatheval/libmatheval-1.1.11.eb
	new file:   l/libtool/libtool-2.4.2.eb
	new file:   l/libxc/libxc-2.2.2-intel-2017a.eb
	new file:   l/libxsmm/libxsmm-1.6.4-intel-2017a.eb
	new file:   l/libxsmm/libxsmm-1.6.4.eb
	new file:   p/PLUMED/PLUMED-2.3.0-intel-2017a.eb
	deleted:    b/byacc/byacc-20160606.eb
parent 1fafcb01
......@@ -13,13 +13,13 @@ toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://www.abinit.org/sites/default/files/packages/']
sources = [SOURCELOWER_TAR_GZ]
configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft=flavor='libxc' "
configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' "
configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
configopts += '--with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc" '
dependencies = [
('libxc', '4.0.1'),
('libxc', '4.0.1', '', True),
('netCDF', '4.4.1.1'),
('netCDF-Fortran', '4.4.4'),
]
......
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'byacc'
version = '20160606'
version = '20170509'
homepage = 'http://invisible-island.net/byacc/byacc.html'
description = """Berkeley Yacc (byacc) is generally conceded to be the best yacc variant available.
......@@ -9,10 +11,12 @@ description = """Berkeley Yacc (byacc) is generally conceded to be the best yacc
toolchain = {'name': 'dummy', 'version': ''}
sources = [SOURCELOWER_TGZ]
source_urls = ['ftp://invisible-island.net/byacc']
checksums = ['d527c811b360f04a8c5f5a0a90625966']
# version independent download ! check downloaded version !
sources = ['byacc.tar.gz']
source_urls = ['http://invisible-island.net/datafiles/release']
# checksums = ['d527c811b360f04a8c5f5a0a90625966']
sanity_check_paths = {
'files': ["bin/yacc"],
......
# IT4Innovations 2017
name = 'CP2K'
version = '5.1'
homepage = 'http://www.cp2k.org/'
description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
classical pair and many-body potentials. """
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'pic': True}
sources = [SOURCELOWER_TAR_BZ2]
source_urls = [SOURCEFORGE_SOURCE]
patches = [
'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
]
# everything have to be with same toolchain!
dependencies = [
('Libint', '1.1.6'),
('libxc', '2.2.2'), # keep version 2.2.2
('PLUMED', '2.3.0'),
('libxsmm', '1.6.4'),
]
builddependencies = [
('flex', '2.6.4', '', True),
('Bison', '3.0.4', '', True),
]
# don't use parallel make, results in compilation failure
# because Fortran module files aren't created before they are needed
parallel = 1
# regression test reports failures
ignore_regtest_fails = True
plumed = True
moduleclass = 'chem'
easyblock = 'ConfigureMake'
name = 'GMP'
version = '5.0.5'
homepage = 'http://gmplib.org/'
description = """GMP is a free library for arbitrary precision arithmetic,
operating on signed integers, rational numbers, and floating point numbers. """
toolchain = {'name': 'dummy', 'version': ''}
sources = [SOURCELOWER_TAR_BZ2]
source_urls = [GNU_SOURCE]
runtest = 'check'
sanity_check_paths = {
'files': ['lib/libgmp.%s' % SHLIB_EXT, 'include/gmp.h'],
'dirs': [],
}
moduleclass = 'math'
easyblock = 'ConfigureMake'
name = 'guile'
version = '1.8.8'
homepage = 'http://www.gnu.org/software/guile'
description = """Guile is the GNU Ubiquitous Intelligent Language for Extensions,
the official extension language for the GNU operating system."""
toolchain = {'name': 'dummy', 'version': ''}
sources = [SOURCELOWER_TAR_GZ]
source_urls = [GNU_SOURCE]
dependencies = [
('libtool', '2.4.2'),
('GMP', '5.0.5'),
('libunistring', '0.9.3'),
('pkg-config', '0.27.1'),
('libffi', '3.0.13'),
('libreadline', '6.3'),
]
configopts = " --enable-error-on-warning=no"
sanity_check_paths = {
'files': ["bin/%s" % x for x in ["guile", 'guile-config', 'guile-snarf', 'guile-tools']] + ["lib/libguile.a", "include/libguile.h"],
'dirs': []
}
moduleclass = 'devel'
name = 'Libint'
version = '1.1.6'
homepage = 'https://sourceforge.net/p/libint/'
description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'pic': True}
sources = ['release-%s.tar.gz' % '-'.join(version.split('.'))]
source_urls = ['https://github.com/evaleev/libint/archive/']
builddependencies = [('Autotools', '20150215')]
preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && "
configopts = "--enable-deriv --enable-r12"
sanity_check_paths = {
'files': ['include/lib%(x)s/lib%(x)s.h' % {'x': x} for x in ['deriv', 'int', 'r12']] +
['include/libint/hrr_header.h', 'include/libint/vrr_header.h'] +
['lib/lib%s.%s' % (x, y) for x in ['deriv', 'int', 'r12'] for y in ['a', SHLIB_EXT]],
'dirs': [],
}
moduleclass = 'chem'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libmatheval'
version = '1.1.11'
homepage = 'http://www.gnu.org/software/libmatheval/'
description = """GNU libmatheval is a library (callable from C and Fortran) to parse
and evaluate symbolic expressions input as text."""
toolchain = {'name': 'dummy', 'version': ''}
toolchainopts = {'pic': True}
sources = [SOURCELOWER_TAR_GZ]
source_urls = [GNU_SOURCE]
dependencies = [
('flex', '2.6.4'),
('Bison', '3.0.4'),
('byacc', '20170509'),
('guile', '1.8.8'),
]
configopts = '--with-pic '
# fix for guile-config being broken because shebang line contains full path to bin/guile
configopts += 'GUILE_CONFIG="$EBROOTGUILE/bin/guile -e main -s $EBROOTGUILE/bin/guile-config"'
sanity_check_paths = {
'files': ['lib/libmatheval.a', 'include/matheval.h'],
'dirs': [],
}
moduleclass = 'lib'
# Built with EasyBuild version 2.1.1 on 2015-09-08_14-18-26
# Built with EasyBuild version 2.1.1 on 2015-08-17_08-12-48
easyblock = 'ConfigureMake'
name = 'libtool'
version = '2.4.2'
homepage = 'http://www.gnu.org/software/libtool'
description = """GNU libtool is a generic library support script. Libtool hides the complexity of using shared libraries
behind a consistent, portable interface."""
toolchain = {'name': 'dummy', 'version': ''}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['http://ftp.gnu.org/gnu/%s' % name.lower()]
moduleclass = 'lib'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
version = '2.2.2'
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'opt': True}
sources = [SOURCE_TAR_GZ]
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc']
configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared'
# From the libxc mailing list
# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
# a fully working testsuite soon (unless someone wants to volunteer to do
# it, of course ) In the meantime, unless the majority of the tests
# fail, your build should be fine.
#runtest = 'check'
sanity_check_paths = {
'files': ['lib/libxc.a', 'lib/libxc.%s' % SHLIB_EXT],
'dirs': ['include'],
}
parallel = 1
moduleclass = 'chem'
easyblock = 'ConfigureMake'
name = 'libxsmm'
version = '1.6.4'
homepage = 'https://github.com/hfp/libxsmm'
description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
targeting Intel Architecture (x86)."""
toolchain = {'name': 'intel', 'version': '2017a'}
sources = ['%(version)s.tar.gz']
source_urls = ['https://github.com/hfp/libxsmm/archive/']
# install both static and dynamic version
installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
skipsteps = ['configure']
maxparallel = 1
sanity_check_paths = {
'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
'dirs': ['share']
}
moduleclass = 'math'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxsmm'
version = '1.6.4'
homepage = 'https://github.com/hfp/libxsmm'
description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
targeting Intel Architecture (x86)."""
toolchain = {'name': 'dummy', 'version': ''}
sources = ['%(version)s.tar.gz']
source_urls = ['https://github.com/hfp/libxsmm/archive/']
# install both static and dynamic version
installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
skipsteps = ['configure']
maxparallel = 1
sanity_check_paths = {
'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
'dirs': ['share']
}
moduleclass = 'math'
# by Ward Poelmans <wpoely86@gmail.com>
easyblock = 'ConfigureMake'
name = 'PLUMED'
version = '2.3.0'
homepage = 'http://www.plumed-code.org'
description = """PLUMED is an open source library for free energy calculations in molecular systems which
works together with some of the most popular molecular dynamics engines. Free energy calculations can be
performed as a function of many order parameters with a particular focus on biological problems, using
state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
"""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'usempi': 'True'}
source_urls = ['https://github.com/plumed/plumed2/archive/']
sources = ['v%(version)s.tar.gz']
dependencies = [
('zlib', '1.2.11', '', True),
('GSL', '2.3'),
('libmatheval', '1.1.11', '', True),
]
preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
configopts = ' --exec-prefix=%(installdir)s --enable-gsl'
prebuildopts = 'source sourceme.sh && '
sanity_check_paths = {
'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
'dirs': ['lib/plumed']
}
modextrapaths = {
'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
'PLUMED_ROOT': 'lib/plumed',
}
moduleclass = 'chem'
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