Commit 454f4cc2 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: a/ABINIT/ABINIT-8.6.1-intel-2017a.eb

parent 91476cc5
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'
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