aiida-orca

AiiDA plugin for ORCA code

status stable

AiiDA >=1.0.0,<2.0.0

General information

Install pip install git+https://github.com/pzarabadip/aiida-orca

Author(s) Pezhman Zarabadi-Poor

Python import import aiida_orca

Latest version 0.5.1

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

W008: Unable to reach documentation URL: https://aiida-orca.readthedocs.io/

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

Calculations 2 Parsers 1 Workflows 1

CalcJobs and calculation functions aiida.calculations

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

orca.base

class: aiida_orca.workchains:OrcaBaseWorkChain

Workchain to run a orca calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`orca`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`handler_overrides`	false	`Dict, NoneType`	Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	the results of the calculation
`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`.
`relaxed_structure`	false	`StructureData`	relaxed 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.
300	The calculation failed with an unidentified unrecoverable error.
301	The sub process excepted.
301	The calculation failed with an unrecoverable error coming from aiida-orca.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed for an unknown reason, twice in a row.