Commit c7920468 authored by Lukáš Krupčík's avatar Lukáš Krupčík

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

	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
parent b25a7c25
Pipeline #8786 passed with stage
in 15 seconds
# 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'
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'
# 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'
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