Commit f7c3a2c0 authored by Easy Build's avatar Easy Build

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

	new file:   c/CP2K/CP2K-4.1-intel-2017a.eb
	new file:   c/CP2K/CP2K-5.1-intel-2017a-dev.eb
	new file:   c/CP2K/CP2K-5.1-intel-2017a-test.eb
	new file:   c/CP2K/CP2K-5.1-intel-2017a-test2.eb
	new file:   l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb
	new file:   l/libsmm/libsmm-2015-11-10.eb
	new file:   l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb
	modified:   l/libxc/libxc-3.0.0-intel-2017a.eb
	modified:   l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb
	modified:   l/libxc/libxc-4.0.1.eb
	new file:   l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb
	new file:   l/libxc/libxc-4.0.2-intel-2017a.eb
	new file:   l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb
	new file:   o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb
	deleted:    l/libxc/libxc-4.0.1-intel-2017a.eb
parent e54b2f06
......@@ -2,6 +2,7 @@ easyblock = 'ConfigureMake'
name = 'ABINIT'
version = '8.6.1'
versionsuffix = '-test'
homepage = 'http://www.abinit.org/'
description = """ABINIT is a package whose main program allows one to find the total energy, charge density and
......@@ -13,15 +14,15 @@ toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://www.abinit.org/sites/default/files/packages/']
sources = [SOURCELOWER_TAR_GZ]
configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' "
configopts += '--with-netcdf-incs="-I$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$EBROOTLIBXC/lib -lxc" '
configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor="netcdf+etsf_io+fox" --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
#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" CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-clib="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" '
dependencies = [
('libxc', '4.0.1', '', True),
('netCDF', '4.4.1.1'),
('netCDF-Fortran', '4.4.4'),
('libxc', '4.0.2'),
# ('netCDF', '4.4.1.1'),
# ('netCDF-Fortran', '4.4.4'),
]
sanity_check_paths = {
......
# IT4Innovations 2017
name = 'CP2K'
version = '4.1'
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', '3.0.0'), # keep version 2.2.2
('PLUMED', '2.3.0'),
('libxsmm', '1.6.4'),
]
builddependencies = [
('flex', '2.6.4', '', True),
('Bison', '3.0.4', '', True),
('libtool', '2.4.6'),
]
# 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'
# IT4Innovations 2017
name = 'CP2K'
version = '5.1'
versionsuffix = '-dev'
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 = ['master.zip']
source_urls = ['https://github.com/cp2k/cp2k/archive']
patches = [
'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
]
# everything have to be with same toolchain!
dependencies = [
('Libint', '1.1.6'),
('libxc', '4.0.2'), # keep version 2.2.2
('PLUMED', '2.3.0'),
('libxsmm', '1.6.4'),
]
builddependencies = [
('flex', '2.6.4', '', True),
('Bison', '3.0.4', '', True),
('libtool', '2.4.6'),
]
# 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'
# IT4Innovations 2017
name = 'CP2K'
version = '5.1'
versionsuffix = '-test'
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', '', ('GCC', '6.3.0-2.27')),
('libxc', '3.0.0', '', ('GCC', '6.3.0-2.27')),
('PLUMED', '2.3.0'),
('libxsmm', '1.7.1', '', ('GCC', '6.3.0-2.27')),
('libsmm', '2015-11-10'),
]
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'
# 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', '4.0.2'), # 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'
# IT4Innovations 2017
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': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['https://www.cp2k.org/static/downloads/']
builddependencies = [('Autotools', '20150215')]
#preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && "
configopts = '--with-libint-max-am=5 --with-libderiv-max-am1=4 --with-cc="$CC $CFLAGS" --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS"'
modextravars = {
'LIBINT_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'',
'LIBINT_CFLAGS':'-I\'%(installdir)s/include\'',
'LIBINT_LIBS':'-lderiv -lint',
}
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'
# IT4Innovation 2017
#
# For Salomon ONLY!
easyblock = 'Binary'
name = 'libsmm'
version = '2015-11-10'
homepage = 'https://www.cp2k.org/'
description = 'Library for small matrix multiplies.'
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://www.cp2k.org/static/downloads/libsmm/']
sources = ['libsmm_dnn_haswell-2015-11-10.a']
postinstallcmds = [
"mkdir %(installdir)s/lib",
"mv %(installdir)s/libsmm_dnn_haswell-2015-11-10.a %(installdir)s/lib/libsmm_dnn.a"
]
sanity_check_paths = {
'files': ['lib/libsmm_dnn.a'],
'dirs': [],
}
modextravars = {
'LIBSMM_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'',
'LIBSMM_LIBS':'-lsmm_dnn',
}
moduleclass = 'math'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
version = '3.0.0'
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': 'GCC', 'version': '6.3.0-2.27'}
sources = [SOURCE_TAR_GZ]
source_urls = ['https://www.cp2k.org/static/downloads']
#untest = 'check'
modextravars = {
'LIBXC_CFLAGS':'-I\'%(installdir)s/include\'',
'LIBXC_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'',
'LIBXC_LIBS':'-lxcf90 -lxc',
}
sanity_check_paths = {
'files': ['lib/libxc.a', 'lib/libxc.la', 'lib/libxcf03.a', 'lib/libxcf03.la', 'lib/libxcf90.a', 'lib/libxcf90.la'],
'dirs': ['include'],
}
moduleclass = 'chem'
......@@ -9,10 +9,10 @@ description = """Libxc is a library of exchange-correlation functionals for dens
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/']
sources = ['libxc-4.0.1.tar.gz']
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
sources = [SOURCE_TAR_GZ]
configopts = 'FC="mpiifort" FCFLAGS="-O2-xHost" --enable-shared --enable-fortran'
configopts = '--enable-shared --enable-fortran'
# From the libxc mailing list
# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
......@@ -26,6 +26,6 @@ sanity_check_paths = {
'dirs': ['include'],
}
parallel = 1
#parallel = 1
moduleclass = 'chem'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
......@@ -9,17 +11,17 @@ description = """Libxc is a library of exchange-correlation functionals for dens
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/']
sources = ['libxc-4.0.1.tar.gz']
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
sources = [SOURCE_TAR_GZ]
configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared --enable-fortran'
configopts = '--enable-shared --enable-fortran'
# From the libxc mailing list
# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
# a fully working testsuite soon (unless someone wants to volunteer to do
# it, of course ) In the meantime, unless the majority of the tests
# fail, your build should be fine.
#runtest = 'check'
runtest = 'check'
sanity_check_paths = {
'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
......
......@@ -19,7 +19,7 @@ configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared --enable-fortran'
# 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'
runtest = 'check'
sanity_check_paths = {
'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
......
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
version = '4.0.1'
version = '4.0.2'
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'}
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/']
sources = ['libxc-4.0.1.tar.gz']
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
sources = [SOURCE_TAR_GZ]
configopts = 'FC="mpiifort" FCFLAGS="-O22-xHost" --enable-shared --enable-fortran'
configopts = '--enable-shared --enable-fortran'
# 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'
runtest = 'check'
sanity_check_paths = {
'files': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
......
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
version = '4.0.2'
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 = {'lowopt': True, 'pic' : True, 'opt' : True}
source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
sources = [SOURCE_TAR_GZ]
builddependencies = [
('Autoconf', '2.69', '', True),
('libtool', '2.4.6'),
]
configopts = 'CXXFLAGS="-O2 -fPIC" CFLAGS="-O2 -fPIC" FC=mpiifort --enable-fortran'
# 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%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include'],
}
postinstallcmds = [
'cp src/util.h %(installdir)s/include',
'cp testsuite/ %(installdir)s/testsuite -R',
]
parallel = 1
moduleclass = 'chem'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxsmm'
version = '1.7.1'
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 = [SOURCE_TAR_GZ]
source_urls = ['https://www.cp2k.org/static/downloads']
buildopts = 'MNK="1 4 5 6 8 9 13 16 17 22 23 24 26 32" PREFIX=%(installdir)s'
installopts = 'MNK="1 4 5 6 8 9 13 16 17 22 23 24 26 32" PREFIX=%(installdir)s'
skipsteps = ['configure']
modextravars = {
'LIBXSMM_LIBS':'-lxsmmf -lxsmm -ldl -lpthread',
'LIBXSMM_CFLAGS':'-I\'%(installdir)s/include\'',
'LIBXSMM_LDFLAGS':'-L\'%(installdir)s/lib\' -Wl,-rpath=\'%(installdir)s/lib\'',
}
sanity_check_paths = {
'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a'],
'dirs': ['share']
}
moduleclass = 'math'
# IT4Innovations 2017
# Sanity check failing, generate module by "--module-only"
easyblock = 'PythonPackage'
name = 'opencv-python'
version = '3.3.0.10'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://deeplearning.net/software/theano'
description = """Theano is a Python library that allows you to define, optimize,
and evaluate mathematical expressions involving multi-dimensional arrays efficiently."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = [PYPI_SOURCE]
sources = ['opencv_python-%(version)s-cp36-cp36m-manylinux1_x86_64.whl']
dependencies = [('Python', '3.6.1')]
use_pip = True
unpack_sources = False
#skipsteps = ['test', 'sanity_check']
#runtest='/apps/all/Python/3.6.1/bin/python -c "import cv2"'
sanity_check_paths = {
'files': ['lib/python%(pyshortver)s/site-packages/cv2/cv2.cpython-36m-x86_64-linux-gnu.so'],
'dirs': ['lib/python%(pyshortver)s/site-packages'],
}
sanity_check_commands = [('python', '-c "import cv2"')]
moduleclass = 'vis'
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment