aiida-zeopp

AiiDA plugin for zeo++

status stable

AiiDA >=2.3,<3.0

General information

Install pip install aiida-zeopp

Documentation No documentation provided by the package author.

Python import import aiida_zeopp

Latest version 2.0.0

Released 2023-08-26

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.

Click any code (W001, E001…) to jump to troubleshooting instructions .

Calculations 1 Parsers 1 Data 1

CalcJobs and calculation functions aiida.calculations

zeopp.network

class: aiida_zeopp.calculations.network:NetworkCalculation

AiiDA calculation plugin for the zeo++ network binary

Input	Required	Valid types	Description
`parameters`	true	`NetworkParameters`	command line parameters for zeo++
`structure`	true	`CifData`	input structure to be analyzed
`atomic_radii`	false	`SinglefileData, NoneType`	atomic radii file
`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_parameters`	true	`Dict`	key-value pairs parsed from zeo++ output file(s).
`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`.
`block`	false	`SinglefileData`	Blocked pockets fileoutput file.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
0	Calculation completed successfully.
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.
101	Not all expected output files were found.
102	Empty block file. This indicates the calculation of blocked pockets did not finish.
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}

Data node types aiida.data

CalcJob parsers aiida.parsers