aiida-dlpoly

AiiDA workflow plugin for the DL_POLY molecular dynamics software package

status alpha

AiiDA >=2.6

General information

Install pip install aiida-dlpoly

Python import import aiida_dlpoly

Latest version 0.1.2

Released 2026-09-24

All checks passed

Calculations 1 Parsers 1

CalcJobs and calculation functions aiida.calculations

dlpoly

class: aiida_dlpoly.calculations.base:DLPOLYCalculation

AiiDA calculation plugin for running molecular dynamics with DL_POLY.

Input	Required	Valid types	Description
`configuration`	true	`SinglefileData, StructureData`	The 'CONFIG' file or a AiiDA StructureData object containing thedefinition of the molecular/particle based system.
`control`	true	`SinglefileData, Dict`	The control parameters for the simulation either in a pre-formatted DL_POLY 'CONTROL' file or as a dictionary of inputs
`field`	true	`SinglefileData`	The force field definition file in DL_POLY format.
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.

Output	Required	Valid types	Description
`output`	true	`SinglefileData`	The main DL_POLY 'OUTPUT' file.
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`revive_configuration`	true	`SinglefileData`	The final configuration generated to enable simulation restart.
`statistics`	true	`ArrayData`	Statistics collected throughout the simulation.
`history`	false	`TrajectoryData`	The DL_POLY simulation trajectory.
`rdf`	false	`SinglefileData`	Radial Distribution Function data file produced by DL_POLY.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
160	{message}
300	Error accessing the main DL_POLY output file.
301	DL_POLY raised an error during execution. See the 'OUTPUT' file for more information
302	Error accessing the DL_POLY statistics file.
303	Unable to find the expected REVCON file.
304	Unable to find the expected RDF data file.
305	Unable to find the expected trajectory file.

CalcJob parsers aiida.parsers