dl-poly

mirrored from https://gitlab.com/ccp5/dl-poly/

https://github.com/ccp5uk/dl-poly

Science Score: 65.0%

This score indicates how likely this project is to be science-related based on various indicators:

✓
CITATION.cff file
Found CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
✓
DOI references
Found 10 DOI reference(s) in README
○
Academic publication links
○
Academic email domains
✓
Institutional organization owner
Organization ccp5uk has institutional domain (ccp5.ac.uk)
○
JOSS paper metadata
○
Scientific vocabulary similarity
Low similarity (8.5%) to scientific vocabulary

Keywords

classical-molecular-dynamics molecular-dynamics molecular-dynamics-simulation

Last synced: 7 months ago · JSON representation ·

Repository

mirrored from https://gitlab.com/ccp5/dl-poly/

Basic Info

Host: GitHub
Owner: ccp5UK
License: lgpl-3.0
Language: Fortran
Default Branch: devel
Homepage: https://gitlab.com/ccp5/dl-poly/
Size: 40.9 MB

Statistics

Stars: 9
Watchers: 1
Forks: 2
Open Issues: 0
Releases: 0

Topics

classical-molecular-dynamics molecular-dynamics molecular-dynamics-simulation

Created over 4 years ago · Last pushed 7 months ago

Metadata Files

Readme Contributing License Citation

DL_POLY

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory since 1992. Over the years has been transformed from a replicated memory code to a distributed memory one. It can be built in serial form or parallel form via MPI. See instructions below on how to build and contribute.

More info:

W. Smith, T.R. Forester Computer Physics Communications, 79, 52-62 (1994), https://doi.org/10.1016/0010-4655(94)90229-1
W. Smith, T.R. Forester Computer Physics Communications, 79, 63-77 (1994), https://doi.org/10.1016/0010-4655(94)90230-5
I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove J. Mater. Chem., 16, 1911-1918 (2006), https://doi.org/10.1039/B517931A
Martyn F. Guest, Alin M. Elena & Aidan B. G. Chalk Molecular Simulation (2019), https://doi.org/10.1080/08927022.2019.1603380
H. L. Devereux, C. Cockrell, A. M. Elena, Ian Bush, Aidan B. G. Chalk, Jim Madge, Ivan Scivetti, J. S. Wilkins, I. T. Todorov, W. Smith, K. Trachenko submitted for publication, (2025), https://doi.org/10.48550/arXiv.2503.07526.
Extra info on building and distro binaries
Exercises with dlpoly-py
Tutorials (via DLS_DigitalGuide)
Tutorials - old
Python companion helper

Main support channels are the mailing list and matrix room, be sure you check the archive before you start.

Owner

Name: ccp5
Login: ccp5UK
Kind: organization
Location: United Kingdom

Website: https://ccp5.ac.uk
Twitter: ccp5UK
Repositories: 1
Profile: https://github.com/ccp5UK

Citation (CITATION.cff)

# YAML 1.2
---
authors: 
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Todorov
    given-names: Ilian Todorov
    orcid: "https://orcid.org/0000-0001-7275-1784"
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Smith
    given-names: William
contributors: 
  -
    affiliation: University of Oxford, UK
    family-names: Bush
    given-names: Ian John
    orcid: "https://orcid.org/0000-0001-7275-1784"
  -
    affiliation: Bates College, USA
    family-names: Boateng
    given-names: Henry Asamoah
    orcid: "https://orcid.org/0000-0001-7275-1784"
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Seaton
    given-names: Michael Andrew
    orcid: "https://orcid.org/0000-0002-4708-573X"
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Elena
    given-names: Alin-Marin
  -
    affiliation: University College London, United Kingdom
    family-names: Daraszewicz
    given-names: Szymon
  -
    affiliation: University College London, United Kingdom
    family-names: Khara
    given-names: Galvin
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Brukhno
    given-names: Andrey
  -
    affiliation: UKRI Science & Technology Facilities Council
    family-names: Chalk
    given-names: Aidan B. G.
cff-version: 1.0.3
date-released: 2018-09-10
doi: N/A
keywords: 
  - DL_POLY_5
license: L-GPL v3.0
license-url: https://www.ccp5.ac.uk/DL_POLY/

message: Please, do cite your DL_POLY usage by using the following metadata:
title: DL_POLY_5
version: 3.0
date-released: 2025-03-15
references:
  - type: article
    scope: Always cite this paper when using DL_POLY:
    authors:
      - family-names: Devereux
        given-names: Harvey L.
      - family-names: Cockrell
        given-names: Cillian
      - family-names: Elena
        given-names: Alin Marin
      - family-names: Bush
        given-names: Ian John
      - family-names: Chalk
        given-names: Aidan B. G.
      - family-names: Madge
        given-names: Jim
      - family-names: Scivetti
        given-names: Ivan
      - family-names: Wilkins
        given-names: Jacob S.
      - family-names: Todorov
        given-names: Ilian Todorov
      - family-names: Smith
        given-names: William
      - family-names: Trachenko
        given-names: Kostya
    title: "DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism"
    year: 2025
    journal: Computer Physics Communications
    volume: 
    pages: 
    doi: 10.48550/arXiv.2503.07526
  - type: article
    scope: Always cite this paper when using DL_POLY:
    authors:
      - family-names: Todorov
        given-names: Ilian Todorov
      - family-names: Smith
        given-names: William
      - family-names: Trachenko
        given-names: Kostya
      - family-names: Dove
        given-names: Martin Travis
    title: "DL_POLY_3: New Dimensions in Molecular Dynamics Simulations via Massive Parallelism"
    year: 2006
    journal: J. Mater. Chem.
    volume: 16
    pages: 1611--1618
    doi: 10.1039/B517931A

  - type: article
    scope: Always cite this paper when using DL_POLY DaFT SPME:
    authors:
      - family-names: Bush
        given-names: Ian John
      - family-names: Todorov
        given-names: Ilian Todorov
      - family-names: Smith
        given-names: William
    title: "A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method"
    year: 2006
    journal: Computer Physics Communications
    volume: 175
    pages: 323--329
    doi: 10.1016/j.cpc.2006.05.001

  - type: article
    scope: Always cite this paper when using DL_POLY Multipolar electrostatics:
    authors:
      - family-names: Boateng
        given-names: Henry Asamoah
      - family-names: Todorov
        given-names: Ilian Todorov
    title: "Arbitrary order permanent Cartesian multipolar electrostatic interactions"
    year: 2015
    journal: J. Chem. Phys.
    volume: 142
    pages: 034117
    doi: 10.1063/1.4905952

  - type: article
    scope: Optionally cite this paper when using DL_POLY I/O:
    authors:
      - family-names: Bush
        given-names: Ian John
      - family-names: Todorov
        given-names: Ilian Todorov
    title: "Optimisation of the I/O for Distributed Data Molecular Dynamics Applications"
    year: 2010
    journal: Cray User Group Conference

  - type: article
    scope: Always cite this paper when using DL_POLY with TTM:
    authors:
      - family-names: Zarkadoula
        given-names: Eva
      - family-names: Daraszewicz
        given-names: Szymon L.
      - family-names: Duffy
        given-names: Dorothy M.
      - family-names: Seaton
        given-names: Michael Andrew
      - family-names: Todorov
        given-names: Ilian Todorovo
      - family-names: Norlund
        given-names: Kai
      - family-names: Dove
        given-names: Martin Travis
      - family-names: Trachenko
        given-names: Kostya
    title: "Electronic effects in high-energy radiation damage in iron"
    year: 2014
    journal: J. Phys.: Condens. Matter
    volume: 26
    pages: 085401
    doi: 10.1088/0953-8984/26/8/085401

contact:
  - name: Ilian Todorov
    email: ilian.todorov@stfc.ac.uk

GitHub Events

Total

Issues event: 2
Push event: 82
Fork event: 2
Create event: 1

Last Year

Issues event: 2
Push event: 82
Fork event: 2
Create event: 1

Dependencies

documentation/requirements.txt pypi

anybadge *
myst_parser *
piccolo-theme >=0.14.0
sphinx >=4.0
sphinxcontrib-bibtex *

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Open Source Science