[CP2K] [package list]

CP2K/2024.3-cpeGNU-25.03-CPU (CP2K-2024.3-cpeGNU-25.03-CPU.eb)

Install with the EasyBuild-user module:

eb CP2K-2024.3-cpeGNU-25.03-CPU.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider CP2K/2024.3-cpeGNU-25.03-CPU.

EasyConfig:

# contributed by Luca Marsella (CSCS)
# modified for LUMI-G by Peter Larsson
# Updated to version 2024.2 by Radim Janalik (CSCS)
# Updated to toolchain 25.03 by Tor SKovsgaard (DeiC)
#
#DOC CP2K 2024.3 release compiled for CPU with PLUMED.
#
easyblock = 'MakeCp'

local_ELPA_version         = '2024.05.001'
local_Libint_CP2K_version  = '2.7.2'         # Not always the newest as CP2K testers use an even older version...
local_libvori_version =      '220621'        # https://brehm-research.de/libvori.php
local_libxc6_version =       '6.2.2'         # https://gitlab.com/libxc/libxc/-/releases
local_libxsmm_version =      '1.17'          # https://github.com/libxsmm/libxsmm/releases
local_spglib_version =       '2.6.0'         # https://github.com/spglib/spglib/tags
local_COSMA26_version =      '2.6.6'         # https://github.com/eth-cscs/COSMA/releases
local_GSL_version =          '2.8'           # https://ftp.gnu.org/gnu/gsl/
local_PLUMED2_9_version =    '2.9.4'         # https://github.com/plumed/plumed2/releases

name =          'CP2K'
version =       '2024.3'
versionsuffix = '-CPU'

local_archfile_version = ''.join(version.split('.'))

homepage = 'http://www.cp2k.org/'

whatis = [
    'Description: CP2K is a program to perform atomistic and molecular '
    'simulations of solid state, liquid, molecular and biological systems.'
]

description = """
CP2K is a freely available (GPL) program, written in Fortran 95, to
perform atomistic and molecular simulations of solid state, liquid,
molecular and biological systems. It provides a general framework for
different methods such as e.g. density functional theory (DFT) using a
mixed Gaussian and plane waves approach (GPW), and classical pair and
many-body potentials.
"""

toolchain = {'name': 'cpeGNU', 'version': '25.03'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
sources =     [SOURCELOWER_TAR_BZ2]
checksums =   ['a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba']

patches = [
    (f'LUMIC-{local_archfile_version}.psmp', '%(builddir)s/%(namelower)s-%(version)s/arch')
]

builddependencies = [
    ('buildtools', '%(toolchain_version)s', '', True),
]

dependencies = [
    ('cray-fftw',   EXTERNAL_MODULE),
    ('cray-hdf5',   EXTERNAL_MODULE),
    ('ELPA',        local_ELPA_version,        versionsuffix),
    ('COSMA',       local_COSMA26_version,     versionsuffix),
    ('GSL',         local_GSL_version,         '-OpenMP'),
    ('Libint-CP2K', local_Libint_CP2K_version),
    ('libvori',     local_libvori_version),
    ('libxc',       local_libxc6_version),
    ('libxsmm',     local_libxsmm_version),
    ('spglib',      local_spglib_version),
    ('PLUMED',      local_PLUMED2_9_version,   '-noPython'),
]

buildopts = f'ARCH=LUMIC-{local_archfile_version} VERSION=psmp'

files_to_copy = [
    ([f'./arch/LUMIC-{local_archfile_version}.psmp'], 'arch'),
    ([f'./exe/LUMIC-{local_archfile_version}/*'],     'bin'),
    (['./data'],                                      '.'),
    (['./tests'],                                     '.'),
    (['./tools'],                                     '.'),
    (['./LICENSE'],                                   'share/licenses/CP2K'),
    (['./README.md'],                                 'share/licenses/CP2K'),
    (['./INSTALL.md'],                                'share/licenses/CP2K'),
]

sanity_check_paths = {
    'files': [f'arch/LUMIC-{local_archfile_version}.psmp', 'bin/%(namelower)s.psmp'],
    'dirs':  ['data', 'tests'],
}

# set custom CP2K_DATA_DIR
modextravars = {
    'CP2K_DATA_DIR': '%(installdir)s/data'
}

moduleclass = 'chem'

[CP2K] [package list]