Merge branch 'it4i-salomon'

This commit is contained in:
Lukáš Krupčík 2017-11-07 12:43:59 +01:00
commit 1fafcb0128

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easyblock = 'ConfigureMake'
name = 'ABINIT'
version = '8.6.1'
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': '2017a'}
source_urls = ['https://www.abinit.org/sites/default/files/packages/']
sources = [SOURCELOWER_TAR_GZ]
configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft=flavor='libxc' "
configopts += '--with-netcdf-incs="-I$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" '
dependencies = [
('libxc', '4.0.1'),
('netCDF', '4.4.1.1'),
('netCDF-Fortran', '4.4.4'),
]
sanity_check_paths = {
'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'chem'