DL_POLY_4/5.2.0-pre-cpeGNU-23.09 (DL_POLY_4-5.2.0-pre-cpeGNU-23.09.eb)

Install with the EasyBuild-user module:

eb DL_POLY_4-5.2.0-pre-cpeGNU-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_4/5.2.0-pre-cpeGNU-23.09.

EasyConfig:

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

name =    'DL_POLY_4'
version = '5.2.0-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 MPI support enabled though.
"""

toolchain = {'name': 'cpeGNU', 'version': '23.09'}
toolchainopts = {'gfortran9-compat': True}

source_urls = ['https://gitlab.com/ccp5/dl-poly/-/archive/%(version)s/']
sources =     ['dl_poly_%(version)s.tar.bz2']
checksums =   ['867e0ab876cd459c918b2a95c9d980dc8b637a7a1e54e42d338490863b13b898']

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

configopts  = '-DWITH_MPI=ON '

#maxparallel = 1

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

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

moduleclass = 'chem'

[DL_POLY_4] [package list]