Commit d9d78eb4 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb

	new file:   l/libxc/libxc-4.1.0-intel-2017a.eb
	new file:   n/numpy/numpy-1.8.2-Py-2.7.eb
	new file:   o/Octopus/Octopus-8.2-intel-2017a-mpi.eb
parent 7184b1ba
Pipeline #4962 passed with stage
in 43 seconds
# IT4Innovations 2018
easyblock = 'MakeCp'
name = 'BeoPEST'
version = '14.02'
homepage = 'http://www.prinmath.com/pest/'
description = """BeoPEST is a special version of John Doherty's PEST adapted for Beowulf clusters. BeoPEST is identical in operation to Parallel PEST, except that it instead of a master and slaves that communicate through the file system, BeoPEST uses a master and smart slaves that communicate via TCP/IP or MPI. BeoPEST also uses smart slaves which offloads much of the effort to the slaves which is important for BeoPEST to scale to hundreds or thousands of slaves.
More detail is provided in the BeoPEST Documentation."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
toolchainopts = {'pic': True}
source_urls = ['http://www.prinmath.com/pest/']
sources = ['%(namelower)s-%(version)s.zip']
dependencies = [('OpenMPI', '2.1.1')]
skipsteps = ['configure']
prebuildopts = 'mkdir bin && '
prebuildopts += 'cd bin && '
prebuildopts += 'cp ../src/makefile . && '
parallel = 1
files_to_copy = [
('bin'),
'README'
]
sanity_check_paths = {
'files': [
'README'],
'dirs': ['bin'],
}
moduleclass = 'tools'
# IT4Innovations 2017
easyblock = 'ConfigureMake'
name = 'libxc'
version = '4.1.0'
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': '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 --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%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 2018
easyblock = 'PythonPackage'
name = 'numpy'
version = '1.8.2'
homepage = 'http://www.numpy.org'
description = """NumPy is the fundamental package needed for scientific computing with Python."""
toolchain = {'name': 'Py', 'version': '2.7'}
source_urls = ['https://github.com/numpy/numpy/archive/']
sources = ['v1.8.2.tar.gz']
patch = [
'numpy-1.8.1-mkl.patch',
# 'numpy-1.11.0-sse42.patch'
]
dependencies = [
('mkl', '2017.4.239', '', True),
]
sanity_check_paths = {'files': ['bin/f2py'], 'dirs': ['lib/python2.7/'], }
sanity_check_commands = [
('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
moduleclass = 'python'
easyblock = 'ConfigureMake'
name = 'Octopus'
version = '8.2'
versionsuffix = '-mpi'
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the pseudopotential approximation."""
toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'usempi': True, 'opt': True}
sources = [SOURCELOWER_TAR_GZ]
source_urls = [
'http://www.tddft.org/programs/octopus/down.php?file=%(version)s/']
builddependencies = [
('Bison', '3.0.4', '', True),
('Perl', '5.26.1'),
]
dependencies = [
('libxc', '4.1.0'),
('netCDF', '4.4.1.1'),
('netCDF-Fortran', '4.4.4'),
('FFTW', '3.3.6'),
('PFFT', '1.0.8-alpha'),
('ETSF_IO', '1.0.4'),
('GSL', '2.3'),
]
configopts = 'FC="mpiifort" FCFLAGS="-O2 -xHost" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
runtest = 'MPIEXEC=`which mpirun` check'
sanity_check_paths = {
'files': ["bin/octopus_mpi"],
'dirs': []
}
moduleclass = 'chem'
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