aiida-yambo

YAMBO plugin and workflows for AiiDA

status stable

AiiDA >=1.0.0a2

General information

Install pip install aiida-yambo

Source code https://github.com/yambo-code/yambo-aiida/

Documentation No documentation provided by the package author.

Author(s) Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca

Contact miki.bonacci@unimore.it

Python import import aiida_yambo

Latest version 1.3.0

Released 2020-11-05

Registry checks

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 .

Plugins provided

Calculations 1 Parsers 1

Entry points

CalcJobs and calculation functions aiida.calculations

yambo.yambo

class: aiida_yambo.calculations.yambo:YamboCalculation

AiiDA plugin for the Yambo code. For more information, refer to http://www.yambo-code.org/ https://github.com/yambo-code/yambo-aiida and http://aiida-yambo.readthedocs.io/en/latest/

Input	Required	Valid types	Description
`code`	true	`Code`	Use a main code for yambo calculation
`parameters`	true	`Dict`	Use a node that specifies the input parameters
`parent_folder`	true	`RemoteData`	Use a remote folder as parent folder (for "restarts and similar"
`settings`	true	`Dict`	Use an additional node for special settings
`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.
`precode_parameters`	false	`Dict, NoneType`	Use a node that specifies the input parameters for the yambo precode
`preprocessing_code`	false	`Code, NoneType`	Use a preprocessing code for starting yambo
`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`	returns the output parameters
`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`.
`array_alpha`	false	`ArrayData`	returns the alpha array
`array_alpha_array`	false	`ArrayData`	returns the alpha array
`array_alpha_bands`	false	`ArrayData`	returns the alpha array bands
`array_eels`	false	`ArrayData`	returns the eels array
`array_eps`	false	`ArrayData`	returns the eps array
`array_ndb`	false	`ArrayData`	returns the array for ndb
`array_ndb_HFlocXC`	false	`ArrayData`	returns the array ndb for HFlocXC
`array_ndb_QP`	false	`ArrayData`	returns the array for ndbQP
`array_qp`	false	`ArrayData`	returns the quasiparticle array band structure
`bands_quasiparticle`	false	`BandsData`	returns the quasiparticle band 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.
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	The retrieved folder data node could not be accessed.
301	time exceeded the max walltime
302	failed calculation for some reason: could be a low number of conduction bands
303	Unexpected behavior of YamboFolder
304	parallelization error
305	memory issues

Data node types aiida.data

CalcJob parsers aiida.parsers

yambo.yambo
aiida_yambo.parsers.parsers:YamboParser