aiida-dlpoly documentation

aiida-dlpoly is an AiiDA plugin for the DL_POLY molecular/particle dynamics software package.

It exposes DL_POLY as an AiiDA CalcJob, letting you run, parse and store molecular dynamics simulations with full data provenance. Inputs can be provided either as pre-formatted DL_POLY files or as native AiiDA data nodes (a Dict for the CONTROL parameters and a StructureData for the configuration), with the plugin handling the DL_POLY file formatting for you.

Getting started

• Installation — install the plugin and configure a DL_POLY code.

• Usage — run simulations and work with the results.

• API Reference — the auto-generated API reference.