libxc/5.2.2-cpeGNU-21.12 (libxc-5.2.2-cpeGNU-21.12.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/l/libxc/libxc-5.2.2-cpeGNU-21.12.eb. The corresponding module would be libxc/5.2.2-cpeGNU-21.12.
# contributed by Luca Marsella (CSCS)
# adapated for LUMI by Orian Louant
local_bzip2_version = '1.0.8'
easyblock = 'CMakeMake'
name = 'libxc'
version = '5.2.2'
homepage = 'https://www.tddft.org/programs/libxc/'
whatis = [
"Libxc is a library of exchange-correlation and kinetic energy functionals "
"for density-functional theory."
]
description = """
Libxc is a library of exchange-correlation and kinetic energy functionals for
density-functional theory. The original aim was to provide a portable, well
tested and reliable set of LDA, GGA, and meta-GGA functionals.
Libxc is written in C, but it also comes with Fortran binding.
It is released under the MPL license (v. 2.0). In all publications resulting
from your use of Libxc, please cite:
[ref] Susi Lehtola, Conrad Steigemann, Micael J. T. Oliveira, and Miguel A. L. Marques,
"Recent developments in Libxc - A comprehensive library of functionals for
density functional theory", Software X 7, 1 (2018)
"""
docurls = [
'Manual: https://www.tddft.org/programs/libxc/manual/',
'Available functionals: https://www.tddft.org/programs/libxc/functionals/'
]
toolchain = {'name': 'cpeGNU', 'version': '21.12'}
toolchainopts = {'opt': True}
source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s']
sources = [SOURCE_TAR_BZ2]
builddependencies = [
('buildtools', '%(toolchain_version)s', '', True), # For CMake
('bzip2', local_bzip2_version),
]
configopts = [
" -DENABLE_FORTRAN=ON -DCMAKE_INSTALL_LIBDIR=lib ",
" -DENABLE_FORTRAN=ON -DCMAKE_INSTALL_LIBDIR=lib -DBUILD_SHARED_LIBS=ON ",
]
sanity_check_paths = {
'files': ['lib/%(name)s.a', 'lib/%(name)s.so', 'lib/%(name)sf90.a', 'lib/%(name)sf90.so', 'lib/%(name)sf03.a', 'lib/%(name)sf03.so'],
'dirs': ['include'],
}
moduleclass = 'chem'