aiida-symmetry-representation

AiiDA Plugin for symmetry representations.

status stable

General information

Install pip install aiida-symmetry-representation

Author(s) Dominik Gresch

Python import import aiida_symmetry_representation

Latest version 0.2.0

Released 2019-11-18

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Calculations 1 Parsers 1

CalcJobs and calculation functions aiida.calculations

symmetry_representation.filter_symmetries

class: aiida_symmetry_representation.calculations.filter_symmetries:FilterSymmetriesCalculation

Calculation class to run the ``symmetry-repr filter_symmetries`` command.

Input	Required	Valid types	Description
`structure`	true	`StructureData`	Structure with which the filtered symmetries should be compatible.
`symmetries`	true	`SinglefileData`	File containing the symmetries (in HDF5 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
`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`.
`symmetries`	true	`SinglefileData`	The HDF5 file containing the symmetries which are compatible with the structure.
`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}

CalcJob parsers aiida.parsers

symmetry_representation.symmetry
aiida_symmetry_representation.parsers.symmetries:SymmetriesParser