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new file: a/ABINIT/ABINIT-8.10.3-intel-2017c.eb

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new file:   n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb
	new file:   n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb
	deleted:    n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb
This commit is contained in:
Lukáš Krupčík 2019-09-12 08:23:26 +02:00
parent b25a7c25be
commit c7920468d3
3 changed files with 65 additions and 4 deletions
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a/ABINIT/ABINIT-8.10.3-intel-2017c.eb Normal file
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# IT4Innovations 2019
easyblock = 'ConfigureMake'
name = 'ABINIT'
version = '8.10.3'
homepage = 'http://www.abinit.org/'
description = """ABINIT is a package whose main program allows one to find the total energy, charge density and
electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional
Theory (DFT), using pseudopotentials and a planewave or wavelet basis."""
toolchain = {'name': 'intel', 'version': '2017c'}
source_urls = ['https://github.com/abinit/abinit/archive/']
sources = ['abinit-8.10.3.tar.gz']
configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
configopts += 'CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" '
dependencies = [
# ('libxc', '4.3.4'),
('netCDF', '4.6.2'),
('netCDF-Fortran', '4.4.5'),
]
sanity_check_paths = {
'files': [
'bin/%s' %
x for x in [
'abinit',
'aim',
'cut3d',
'conducti',
'mrgddb',
'mrgscr',
'optic']],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'chem'

18
n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb Normal file
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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': 'intel', 'version': '2017b'}
toolchainopts = {'pic': True}
source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['44b1986c427989604df9925dcdbf6c1a977e4ecbde6dd459114bca20bf5e9e67']
dependencies = [('netCDF', '4.4.1.1')]
moduleclass = 'data'

8
n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb → n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb
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# IT4Innovations 2018
# IT4Innovations 2019
name = 'netCDF-Fortran'
version = '4.4.4'
version = '4.4.5'
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'}
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'pic': True}
sources = ['v%(version)s.tar.gz']
source_urls = ['https://github.com/Unidata/netcdf-fortran/archive']
dependencies = [('netCDF', '4.6.1')]
dependencies = [('netCDF', '4.6.2')]
moduleclass = 'data'