Libint-CP2K/2.13.1-cpeGNU-26.03-lmax-6 (Libint-CP2K-2.13.1-cpeGNU-26.03-lmax-6.eb)

Install with the EasyBuild-user module:

eb Libint-CP2K-2.13.1-cpeGNU-26.03-lmax-6.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider Libint-CP2K/2.13.1-cpeGNU-26.03-lmax-6.

EasyConfig:

# Created for LUMI by Orian Louant
easyblock = 'CMakeMake'

local_LibInt_CP2K_version = '2.13.1'
local_lmax = '6' # Number from 4 to 7.

local_Boost_version =        '1.90.0'        # https://www.boost.org/
local_GMP_version =          '6.3.0'         # https://ftp.gnu.org/gnu/gmp/
local_Eigen_version =        '5.0.1'         # https://gitlab.com/libeigen/eigen/-/releases

name =           'Libint-CP2K'
version =        local_LibInt_CP2K_version
version_suffix = f'-lmax-{local_lmax}'

homepage = 'https://github.com/evaleev/libint'

whatis = [
    'Description: Libint is a library for computing Gaussian integrals in quantum mechanics',
]

description = """
Libint in a library for the evaluation of molecular integrals of many-body
operators over Gaussian functions.

Libint-CP2K is a version specifically configured for CP2K and prepared by
the CP2K developers.
"""

toolchain = {'name': 'cpeGNU', 'version': '26.03'}
toolchain_opts = {'opt': True, 'pic': True}

# https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-6.tar.xz
source_urls = ['https://www.cp2k.org/static/downloads']
sources =     [f'libint-v{version}-cp2k-lmax-{local_lmax}.tar.xz']
checksums =   ['a7990c4862d549e6328596f20b8a7ece40ded396b953d5d5d7c3200f13e37429']

build_deps = [
    ('buildtools',          '%(toolchain_version)s', '', SYSTEM),
    ('craype-network-none', EXTERNAL_MODULE),
    ('craype-accel-none',   EXTERNAL_MODULE),
    ('cray-python',         EXTERNAL_MODULE),
    ('Eigen',               local_Eigen_version, '', SYSTEM),
    ('Boost',               local_Boost_version),
    ('GMP',                 local_GMP_version),
]

pre_configure_opts = 'module unload rocm cray-libsci && '
pre_build_opts = pre_configure_opts

configure_opts = ' '.join([
    '-DLIBINT2_ENABLE_FORTRAN=ON',
    '-DLIBINT2_ENABLE_PYTHON=OFF',
    '-DBUILD_TESTING=OFF',
])

run_test = False

post_install_cmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    f'cd ../libint-v{version}-cp2k-lmax-{local_lmax} && cp CITATION COPYING COPYING.LESSER INSTALL.md LICENSE README.md %(installdir)s/share/licenses/%(name)s',   
]

sanity_check_paths = {
    'files': ['lib/libint2.a', 'include/libint2.h', 'include/libint2.hpp', 'include/libint_f.mod'],
    'dirs':  ['lib/cmake'],
}


env_mod_category = 'chem'

[Libint-CP2K] [package list]