[DL_POLY_4] [package list]

DL_POLY_⅘.3.0-pre-cpeGNU-26.03 (DL_POLY_4-5.3.0-pre-cpeGNU-26.03.eb)

Install with the EasyBuild-user module:

eb DL_POLY_4-5.3.0-pre-cpeGNU-26.03.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_4/5.3.0-pre-cpeGNU-26.03.

EasyConfig:

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

name =    'DL_POLY_4'
version = '5.3.0-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.
"""

toolchain = {'name': 'cpeGNU', 'version': '26.03'}
toolchain_opts = {'gfortran9-compat': True}

source_urls = ['https://gitlab.com/ccp5/dl-poly/-/archive/%(version)s/']
sources =     ['dl_poly_%(version)s.tar.bz2']
checksums =   ['46c9a956572a0b67a872b36b40c089084445e6498ee3b285e2bb634f165e2427']

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

configure_opts  = ' '.join([
    '-DCMAKE_POLICY_VERSION_MINIMUM=3.5',
    '-DWITH_MPI=ON',
    '-DWITH_OPENMP=ON'
])

#max_parallel = 1

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

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

env_mod_category = 'chem'

[DL_POLY_4] [package list]