aiida-octopus

AiiDA plugin for running and parsing Octopus calculations

status alpha

AiiDA >=2.0,<3

General information

Install pip install aiida-octopus

Documentation No documentation provided by the package author.

Python import import aiida_octopus

Latest version 0.1.0

Released 2026-05-05

All checks passed

Calculations 1 Parsers 1

CalcJobs and calculation functions aiida.calculations

octopus.ground_state

class: aiida_octopus.calculations.ground_state:OctopusGSCalculation

AiiDA calculation plugin wrapping the Octopus executable for a ground state calculation.

Input	Required	Valid types	Description
`code`	true	`AbstractCode`	The Octopus binary
`inp`	true	`SinglefileData`	Octopus input file
`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
`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`.
`convergence`	false	`Dict`
`forces`	false	`Dict`
`octopus`	false	`SinglefileData`
`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}
300	Calculation did return any output files.
301	Calculation did not exit cleanly.
310	Failed to parse static/convergence.
311	Failed to parse static/forces.

CalcJob parsers aiida.parsers