Calculation parsers

This section describes the different parsers classes for calculations.

Voronoi Parser

class aiida_kkr.parsers.voro.VoronoiParser(calc)

Parser class for parsing output of voronoi code..

__init__(calc)

Initialize the instance of Voronoi_Parser

parse(debug=False, **kwargs)

Parse output data folder, store results in database.

Parameters:retrieved – a dictionary of retrieved nodes, where the key is the link name Returns:nothing if everything is fine or an exit code defined in the voronoi calculation class

KKRcode Parser

Parser for the KKR Code. The parser should never fail, but it should catch all errors and warnings and show them to the user.

class aiida_kkr.parsers.kkr.KkrParser(calc)

Parser class for parsing output of KKR code..

__init__(calc)

Initialize the instance of KkrParser

parse(debug=False, **kwargs)

Parse output data folder, store results in database.

Parameters:retrieved – a dictionary of retrieved nodes, where the key is the link name Returns:a tuple with two values (bool, node_list), where:

• bool: variable to tell if the parsing succeeded
• node_list: list of new nodes to be stored in the db (as a list of tuples (link_name, node))

remove_unnecessary_files()

Remove files that are not needed anymore after parsing The information is completely parsed (i.e. in outdict of calculation) and keeping the file would just be a duplication.

KKRcode - calculation importer Parser

Parser for the KKR imprter, slight modification to KKr parser (dealing of missing output files). The parser should never fail, but it should catch all errors and warnings and show them to the user.

class aiida_kkr.parsers.kkrimporter.KkrImporterParser(calc)

Parser class for parsing output of KKR code after import

__init__(calc)

Initialize the instance of KkrParser

KKRimp Parser

Parser for the KKR-impurity Code. The parser should never fail, but it should catch all errors and warnings and show them to the user.

class aiida_kkr.parsers.kkrimp.KkrimpParser(calc)

Parser class for parsing output of the KKRimp code..

__init__(calc)

Initialize the instance of KkrimpParser

cleanup_outfiles(fileidentifier, keyslist)

open file and remove unneeded output

final_cleanup()

Create a tarball of the rest.

parse(debug=False, **kwargs)

Parse output data folder, store results in database.

Parameters:retrieved – a dictionary of retrieved nodes, where the key is the link name

remove_unnecessary_files()

Remove files that are not needed anymore after parsing The information is completely parsed (i.e. in outdict of calculation) and keeping the file would just be a duplication.

Voronoi Parser

class aiida_kkr.parsers.voro.VoronoiParser(calc)

Parser class for parsing output of voronoi code..

__init__(calc)

Initialize the instance of Voronoi_Parser

parse(debug=False, **kwargs)

Parse output data folder, store results in database.

Parameters:retrieved – a dictionary of retrieved nodes, where the key is the link name Returns:nothing if everything is fine or an exit code defined in the voronoi calculation class