Installation¶

Installing the plugin¶

aiida-dlpoly is available on PyPI and should be installed using pip or an equivalent Python package manager:

pip install aiida-dlpoly

Requirements¶

To use this plugin a configured AiiDA profile and computer instance are required. See the AiiDA getting started guide for instructions on how to install and configure AiiDA, and running external codes for how to configure AiiDA to link to external software.

A working DL_POLY executable (DLPOLY.Z) is also required. See the DL_POLY documentation for build and installation instructions.

Configuring a DL_POLY code¶

Once the prerequisites above are in place, an AiiDA code instance needs to be configured for the DL_POLY executable.

The following is an example of a basic YAML configuration file for a DL_POLY code running with MPI on the local machine:

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

The configuration options are:

Option	Description
`label`	The label used to refer to the code (e.g. `verdi code show dlpoly`).
`description`	A free-text description of the code.
`computer`	The label of a configured AiiDA computer instance the code runs on.
`filepath_executable`	The absolute path to the compiled DL_POLY executable.
`default_calc_job_plugin`	The AiiDA calculation plugin to associate with the code; use `dlpoly`.
`use_double_quotes`	Whether command-line arguments are wrapped in double quotes.
`with_mpi`	Whether the executable is launched with the computer’s MPI runner.
`prepend_text`	Shell commands run before the executable (e.g. `module load` lines).
`append_text`	Shell commands run after the executable.

Creating the code¶

Write the configuration to a file named dlpoly_config.yml, ensuring that the value for computer matches the label of your configured computer instance and the filepath_executable entry is the absolute path to a compiled DL_POLY executable.

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 DL_POLY jobs within the AiiDA workflow. See Usage for examples.