aiida-dlpoly 0.0.1

AiiDA workflow plugin for the DL_POLY molecular dynamics software package

aiida-dlpoly

An AiiDA plugin for the DL_POLY molecular/particle dynamics software.

Installation

This plugin is available through PyPI and should be installed using pip python package manager.

pip install aiida-dlpoly

At present due to a outdated dependency this package requires the distutils module which will cause issues with certain environments running python >= 3.12. This is being addressed and should be resolved in a future release.

Requirements

To use this plugin a configured AiiDA profile and computer configuration are required, see the AiiDa documentation for instructions on how to install and configure AiiDA.

Setup

To configure the DL_POLY plugin an AiiDA code instance needs to be configured for the DL_POLY executable. The following is an example of a basic YAML configuration file:

label: dlpoly
description: DL_POLY 
computer: localhost 
filepath_executable: /absolute/path/to/DLPOLY.Z
default_calc_job_plugin: dlpoly.md
use_double_quotes: false 
with_mpi: true 
prepend_text: '' 
append_text: '' 

Write this to a file named dlpoly_config.yml ensuring the value for computer matches the label of your computer configured in the previous step. The code can then be configured by running:

verdi code create core.code.installed --config dlpoly_config.yml -n 

If successful this will have created a code with the label dlpoly which can then be used to run ChemShell jobs within the AiiDA workflow.

Examples