libxc/6.1.0-cpeGNU-23.09-nofhc (libxc-6.1.0-cpeGNU-23.09-nofhc.eb)
Install with the EasyBuild-user module:
To access module help after installation and get reminded for which stacks and partitions the module is installed, usemodule spider libxc/6.1.0-cpeGNU-23.09-nofhc.
EasyConfig:
# contributed by Luca Marsella (CSCS)
# adapated for LUMI by Peter Larsson
local_bzip2_version = '1.0.8'
easyblock = 'CMakeMake'
name = 'libxc'
version = '6.1.0'
versionsuffix = '-nofhc'
homepage = 'https://www.tddft.org/programs/libxc/'
whatis = [
"Description: 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': '23.09'}
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 -DBUILD_SHARED_LIBS=ON -DDISABLE_FHC=ON ",
]
sanity_check_paths = {
'files': ['lib/%(name)s.so', 'lib/%(name)sf90.so', 'lib/%(name)sf03.so'],
'dirs': ['include'],
}
moduleclass = 'chem'