[CP2K] [package list]

CP2K/2023.1-cpeGNU-22.08-GPU (CP2K-2023.1-cpeGNU-22.08-GPU.eb)

Install with the EasyBuild-user module:

eb CP2K-2023.1-cpeGNU-22.08-GPU.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider CP2K/2023.1-cpeGNU-22.08-GPU.

EasyConfig:

# contributed by Luca Marsella (CSCS)
# modified for LUMI-G by Peter Larsson
easyblock = 'MakeCp'

name = 'CP2K'
version = '2023.1'
versionsuffix = '-GPU'

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': '22.08'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
sources = [SOURCELOWER_TAR_BZ2]
patches = [
    ('LUMIG-20231.psmp', '%(builddir)s/%(namelower)s-%(version)s/arch')
]

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

dependencies = [
    ('ELPA', '2022.11.001.rc1','-CPU'),
    ('Libint-CP2K', '2.6.0'),
    ('libvori', '220621'),
    ('libxc', '6.1.0'),
    ('libxsmm', '1.17'),
    ('spglib', '1.16.3'),
    ('cray-fftw', EXTERNAL_MODULE),
    ('cray-hdf5', EXTERNAL_MODULE),
    ('COSMA','2.6.2'),
    ('SPLA','1.5.4','-GPU'),
    ('SpFFT','1.0.6','-GPU'),
    ('GSL','2.7.1','-OpenMP')
]

# build type
prebuildopts = 'module load craype-accel-amd-gfx90a && module load rocm/5.3.3 && '
buildopts = "ARCH=LUMIG-20231 VERSION=psmp"

files_to_copy = [
    (['./arch/LUMIG-20231.psmp'], 'arch'),
    (['./exe/LUMIG-20231/*'], 'bin'),
    (['./data'], '.'),
    (['./tests'], '.'),
    (['./tools'], '.')
]

sanity_check_paths = {
    'files': ['arch/LUMIG-20231.psmp', 'bin/%(namelower)s.psmp'],
    'dirs': ['data', 'tests'],
}

parallel = 16

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

moduleclass = 'chem'

[CP2K] [package list]