DL_POLY 4.10.0 released

Dear Colleagues,

We are pleased to announce the release of DL_POLY 4.10.0. To download it just use the same registration form as previously, the confirmation email will contain the instructions on how to build.

We will be glad if you report any issues you encounter in one of our support channels
mailing list: https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY
matrix room: https://matrix.to/#/!MsDOMMiBCBkTvqGxOz:matrix.org/$-Tgf2pIJ9CD732cbG5FEawZiRy8CJlexMbgwD25vvBQ?via=matrix.org
forum matsci: https://matsci.org/c/dlpoly/28

We are also glad to let you know that we also release a python package that allows to build workflows around DL_POLY_4 (it supports version 4.10.0)

Also since version 3.20 python ASE fully supports DL_POLY_4. (previous versions may need workarounds to read trajectories)

Useful Links:

Instructions to build

python companion packages

training material

selected release notes

Version 4.10.0: September 2020

  • Improvements, updates, new features:

    • totally refactores DL_POLY_4, using OOP principles and modern software engineering
    • new SPME to allow per particle calculations for various quantities as stress and energy, see pp_dump
    • new IO systems, almost all the usual files now can be customised
    • a new method to compute neighbour lists that can offer non-negligible speedups for certain soft-matter systems, use -DWITH_HALF_HALO to activate
    • set bounds is totally rewritten allowing clearer understanding of how various buffer sizes are computed
    • statis file structure changed, amsd and stress are swapped in the arrays now
    • yaml formats for statis and rdf, see yml_statis and yml_rdf keywords in control
    • new timing reporting in OUPUT
    • n® is not printed in RDFDAT rather that OUTPUT files
    • OUTPUT is cleaned up, with verbosity level option added, see l_print
    • automatic regression testing is extended from 28 tests to 169
    • unit testing infrastructure added
    • openkim 2.0 api support
    • plumed and openkim now are installed by default for the user
    • easybuild templates available for easy deployment on hpc clusters
    • angular distribution function added for on the fly calculations
    • on the fly coordination calculation for radiation damage simulations
    • current calculations
    • new potentials available, ZBL, calcite Raitieri tappered, Generalised Lennard Jones by Frenkel, etc…
    • interface with DFTB+
  • Bug fixes:

    • fix array bounds in tersoff potential
    • boundaries in stochastic thermostat work correctly now
    • TTM fixes for cell shape and integrator stability
    • fix for core-shell infrequent bug
    • TAB is a valid character now

To make this release happen the following have contributed:
Jim Madge(now at Alan Turing Institute), Jacob Wilkins (University of Oxford), Aaron Diver (Queen Mary University London) , Oliver Dicks(Queen Mary University London), Yaser Afshar (University of Minnesota), Ian Bush (University of Oxford/STFC), Alexander Buccheri (University of Bristol), Alin Elena (STFC), Aidan Chalk (Hartree Centre, STFC), Ivan Scivetti (STFC), Ilian Todorov(STFC), Andrey Brukhno (STFC) and MIchael Seaton(STFC)
and of course the community by reporting bugs.