DL_POLY_4/5.1.0-pre-cpeCray-23.09 (DL_POLY_4-5.1.0-pre-cpeCray-23.09.eb)

Install with the EasyBuild-user module:

eb DL_POLY_4-5.1.0-pre-cpeCray-23.09.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider DL_POLY_4/5.1.0-pre-cpeCray-23.09.

EasyConfig:

# Adapted from the easybuilders EasyConfigs for LUMI by Kurt Lust (LUST)
#
easyblock = 'CMakeMake'

name =    'DL_POLY_4'
version = '5.1.0-pre'

homepage = 'https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx'

whatis = [
    'Description: DL_POLY is a general purpose classical molecular dynamics (MD) simulation software'
]

description = """
DL_POLY is a general purpose classical molecular dynamics (MD) simulation software.

This module provides the "vanilla" version of DL_POLY, without support for
KIM, PLUMED or the FORD APIs. It is built with both MPI and OpenMP
support enabled though.
"""

docurls = [
    'Web-based documentation on https://ccp5.gitlab.io/dl-poly/'
]

toolchain = {'name': 'cpeCray', 'version': '23.09'}
toolchainopts = {'openmp': True}

source_urls = ['https://gitlab.com/ccp5/dl-poly/-/archive/%(version)s/']
sources =     ['dl_poly_%(version)s.tar.bz2']
checksums =   ['2865e8eb7609c8be93525259d8de59e400097b01367cd65763aef4a20cf154e3']

builddependencies = [
    ('buildtools', '%(toolchain_version)s', '', SYSTEM),   # For CMake   
]

configopts  = '-DWITH_MPI=ON -DWITH_OPENMP=ON '

buildopts = 'V=1'
#maxparallel = 32

postinstallcmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s && ' +
    'cd ../dl-poly-%(version)s-* && pwd',
    'mkdir -p %(installdir)s/share/licenses/%(name)s && ' +
    'cd ../dl-poly-%(version)s-* && pwd && '
    'cp LICENCE Release.md %(installdir)s/share/licenses/%(name)s',
]

sanity_check_paths = {
    'files': ['bin/DLPOLY.Z'],
    'dirs':  []
}

moduleclass = 'chem'

[DL_POLY_4] [package list]