Commit 56909937 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: a/Amber/Amber-18-iomkl-2017b-AmberTools-18-serial.eb

	new file:   h/HDF5/HDF5-1.10.1-iomkl-2017b.eb
	new file:   i/imkl/imkl-2017.4.239-iompi-2017b.eb
	new file:   i/iomkl/iomkl-2017b.eb
	new file:   i/iompi/iompi-2017b.eb
	new file:   n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb
	new file:   n/netCDF/netCDF-4.6.1-iomkl-2017b.eb
parent ebb41594
# IT4Innovations 2018
name = 'Amber'
version = '18'
ambertools_ver = '18'
# Patch levels from http://ambermd.org/bugfixes16.html and http://ambermd.org/bugfixesat.html
#patchlevels = (5, 14) # (AmberTools, Amber)
versionsuffix = '-AmberTools-%s-serial' %(ambertools_ver)
homepage = 'http://ambermd.org/amber.html'
description = """Amber (originally Assisted Model Building with Energy
Refinement) is software for performing molecular dynamics and structure
prediction."""
toolchain = {'name': 'iomkl', 'version': '2017b'}
toolchainopts = {'usempi': False}
sources = [
'Amber%(version)s.tar.bz2',
'AmberTools%s.tar.bz2' % ambertools_ver,
]
#patches = ['Amber-%(version)s_fix-hardcoding.patch']
dependencies = [
('netCDF', '4.6.1'),
('netCDF-Fortran', '4.4.4'),
('Py', '2.7', '', True),
]
moduleclass = 'chem'
# IT4Innovations 2018
name = 'HDF5'
version = '1.10.1'
homepage = 'http://www.hdfgroup.org/HDF5/'
description = """HDF5 is a unique technology suite that makes possible the management of
extremely large and complex data collections."""
toolchain = {'name': 'iomkl', 'version': '2017b'}
toolchainopts = {'pic': True, 'usempi': False}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
buildopts = 'CXXFLAGS="$CXXFLAGS -DMPICH_IGNORE_CXX_SEEK"'
dependencies = [
('zlib', '1.2.11', '', True),
('Szip', '2.1', '', True),
]
moduleclass = 'data'
# IT4Innovations 2018
name = 'imkl'
version = '2017.4.239'
homepage = 'http://software.intel.com/en-us/intel-mkl/'
description = """Intel Math Kernel Library is a library of highly optimized,
extensively threaded math routines for science, engineering, and financial
applications that require maximum performance. Core math functions include
BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more."""
toolchain = {'name': 'iompi', 'version': '2017b'}
sources = ['l_mkl_%(version)s.tgz']
dontcreateinstalldir = 'True'
license_file = '/apps/licenses/intel/license.lic'
interfaces = True
postinstallcmds = [
# extract the examples
'tar xvzf %(installdir)s/mkl/examples/examples_cluster_c.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_cluster_f.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_core_c.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_core_f.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_f95.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_mic_c.tgz -C %(installdir)s/mkl/examples/',
'tar xvzf %(installdir)s/mkl/examples/examples_mic_f.tgz -C %(installdir)s/mkl/examples/',
]
modextravars = {
'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
}
moduleclass = 'numlib'
# IT4Innovations 2018
easyblock = "Toolchain"
name = 'iomkl'
version = '2017b'
homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
description = """Intel Cluster Toolchain Compiler Edition provides Intel C/C++ and Fortran compilers, Intel MKL &
OpenMPI."""
toolchain = {'name': 'dummy', 'version': ''}
compver = '2017.5.239'
gccsuff = '-GCC-6.3.0-2.27'
dependencies = [
('icc', compver, gccsuff),
('ifort', compver, gccsuff),
('OpenMPI', '1.10.7', gccsuff, True),
('imkl', '2017.4.239', '', ('iompi', version)),
]
moduleclass = 'toolchain'
# IT4Innovations 2018
easyblock = "Toolchain"
name = 'iompi'
version = '2017b'
homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
description = """Intel C/C++ and Fortran compilers, alongside Open MPI."""
toolchain = {'name': 'dummy', 'version': 'dummy'}
compver = '2017.5.239'
compversuff = '-GCC-6.3.0-2.27'
dependencies = [
('icc', compver, compversuff),
('ifort', compver, compversuff),
('OpenMPI', '1.10.7', compversuff, True),
]
moduleclass = 'toolchain'
# IT4Innovations 2018
name = 'netCDF-Fortran'
version = '4.4.4'
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': 'iomkl', 'version': '2017b'}
toolchainopts = {'pic': True}
sources = ['v%(version)s.tar.gz']
source_urls = ['https://github.com/Unidata/netcdf-fortran/archive']
dependencies = [('netCDF', '4.6.1')]
moduleclass = 'data'
# 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': 'iomkl', 'version': '2017b'}
toolchainopts = {'pic': True, 'usempi': True}
sources = ['v%(version)s.tar.gz']
source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
dependencies = [
('HDF5', '1.10.1'),
('cURL', '7.56.1', '', True),
('Szip', '2.1', '', True),
]
builddependencies = [
('Autotools', '20180311', '', True),
('CMake', '3.11.4', '' , ('GCC', '6.3.0-2.27')),
('Doxygen', '1.8.11', '', True),
]
# make sure both static and shared libs are built
configopts = [
"-DBUILD_SHARED_LIBS=OFF ",
"-DBUILD_SHARED_LIBS=ON ",
]
moduleclass = 'data'
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