Libint-CP2K/2.6.0-cpeGNU-23.09 (Libint-CP2K-2.6.0-cpeGNU-23.09.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 Libint-CP2K/2.6.0-cpeGNU-23.09.
EasyConfig:
# contributed by Luca Marsella (CSCS)
# Modified for LUMI by Peter Larsson
# Bump to the latest version and CPE version by Radim Janalik (CSCS)
easyblock = 'ConfigureMake'
name = 'Libint-CP2K'
version = '2.6.0'
homepage = 'https://github.com/cp2k/libint-cp2k'
whatis = [
'Description: Libint is a high-performance library for computing Gaussian integrals in quantum mechanics',
'Libint-CP2K is a version specifically configured for CP2K',
]
description = """
Provides tarballs of CP2K-configured libint releases for different maximum
angular momenta. Libint library is used to evaluate the traditional (electron
repulsion) and certain novel two-body matrix elements (integrals) over
Cartesian Gaussian functions used in modern atomic and molecular theory.
"""
toolchain = {'name': 'cpeGNU', 'version': '23.09'}
toolchainopts = {'opt': True, 'pic': True}
source_urls = ['https://github.com/cp2k/%(namelower)s/releases/download/v%(version)s']
sources = ['libint-v%(version)s-cp2k-lmax-5.tgz']
builddependencies = [
('Boost', '1.82.0'),
('GMP', '6.2.1'),
]
osdependencies = [('autoconf', 'automake')]
preconfigopts = " module unload cray-libsci && "
configopts = " --enable-fortran --enable-shared "
prebuildopts = " module unload cray-libsci && "
# https://github.com/evaleev/libint/issues/173 and https://gcc.gnu.org/onlinedocs/gcc-10.1.0/cpp/_005f_005fhas_005finclude.html
preinstallopts = ' sed -i "s/__has_include(<libint2_params.h>)/defined(__COMPILING_LIBINT2)/" ./include/libint2/util/generated/libint2_params.h && '
sanity_check_paths = {
'files': ['include/libint2.h', 'include/libint2.hpp', 'lib/libint2.a', 'lib/libint2.so'],
'dirs': ['include/libint2'],
}
moduleclass = 'chem'