[CP2K] [package list]

CP2K/2024.2-cpeGNU-24.03-libcp2k-CPU (CP2K-2024.2-cpeGNU-24.03-libcp2k-CPU.eb)

Install with the EasyBuild-user module:

eb CP2K-2024.2-cpeGNU-24.03-libcp2k-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/2024.2-cpeGNU-24.03-libcp2k-CPU.

EasyConfig:

# contributed by Luca Marsella (CSCS)
# modified for LUMI-G by Peter Larsson
# Updated to version 2024.2 by Radim Janalik (CSCS)
#
#DOC CP2K 2024.2 release compiled for CPU with PLUMED and also generating the
#DOC libcp2k library.
#DOC
#DOC Switched to PLUMED 2.9.3 in February 2025 after reports of problems with 2.9.2.
easyblock = 'MakeCp'

local_ELPA_version         = '2024.05.001'
local_Libint_CP2K_version  = '2.7.2'
local_libvori_version      = '220621'
local_libxc_version        = '6.2.2'
local_libxsmm_version      = '1.17'
local_spglib_version       = '2.5.0'
local_COSMA_version        = '2.6.6'
local_GSL_version          = '2.7.1'
local_PLUMED_version       = '2.9.3'

name = 'CP2K'
version = '2024.2'
versionsuffix = '-libcp2k-CPU'

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': '24.03'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
sources = [SOURCELOWER_TAR_BZ2]
checksums = ['cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473']

patches = [
    ('LUMIC-20242.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,  '-CPU'),
    ('COSMA',       local_COSMA_version, '-CPU'),
    ('GSL',         local_GSL_version,   '-OpenMP'),
    ('Libint-CP2K', local_Libint_CP2K_version),
    ('libvori',     local_libvori_version),
    ('libxc',       local_libxc_version),
    ('libxsmm',     local_libxsmm_version),
    ('spglib',      local_spglib_version),
    ('PLUMED',      local_PLUMED_version, '-noPython'),
]

local_buildtype = 'psmp'

buildopts = f'ARCH=LUMIC-20242 VERSION={local_buildtype} all && make ARCH=LUMIC-20242 VERSION={local_buildtype} libcp2k'

files_to_copy = [
    ([f'./arch/LUMIC-20242.{local_buildtype}'], 'arch'),
    (['./exe/LUMIC-20242/*'], 'bin'),
    ([f'./lib/LUMIC-20242/{local_buildtype}/*'], 'lib'),
    (['./src/start/libcp2k.h'], 'include'),
    (['./data'], '.'),
    (['./tests'], '.'),
    (['./tools'], '.')
]

local_extlibs = ' '.join([
    '-L\${libdir} -lcp2k', 
    '-L\${libdir}/exts/dbcsr -ldbcsr',
    '-L$EBROOTSPGLIB/lib -lsymspg',
    '-L$EBROOTZLIB -lz',
    '-L$EBROOTGSL/lib -lgsl',
    '-L$EBROOTELPA/lib -lelpa',
    '-L$EBROOTCOSMA/lib -lcosma_prefixed_pxgemm -lcosma -lcosta',
    '-L$EBROOTLIBXSMM/lib -lxsmmf -lxsmm',
    '-L$EBROOTLIBXC/lib -lxcf03 -lxc',
    '-L$EBROOTLIBINTMINCP2K/lib -lint2',
    '-L$EBROOTPLUMED/lib -lplumed',
    '-L$EBROOTLIBVORI -lvori',
    '-ldl',
    '-L$HDF5_DIR/lib -lhdf5_fortran -lhdf5 -lhdf5_hl',
    '-L$FFTW_DIR -lfftw3_mpi -lfftw3 -lfftw3_omp',
    '-L$MPICH_DIR/lib -lmpifort -lmpi',
])

postinstallcmds = [
    'sed -e "s|includedir=.*|includedir=%(installdir)s/include|" ' +
        '-e "s|libdir=.*|libdir=%(installdir)s/lib|" ' +
       f'-e "s|Libs: .*|Libs: {local_extlibs}|" ' +
        '-i.orig %(installdir)s/lib/pkgconfig/libcp2k.pc',
]

sanity_check_paths = {
    'files': ['arch/LUMIC-20242.psmp', 'bin/%(namelower)s.psmp', 'lib/libcp2k.a', 'include/libcp2k.h', 'lib/pkgconfig/libcp2k.pc'],
    'dirs':  ['data', 'tests'],
}

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

moduleclass = 'chem'

[CP2K] [package list]