Calculation parsers

This section describes the different parsers classes for calculations.

Voronoi Parser

class aiida_kkr.parsers.voro.VoronoiParser(calc)[source]

Parser class for parsing output of voronoi code..

__init__(calc)[source]

Initialize the instance of Voronoi_Parser

parse_with_retrieved(retrieved)[source]

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))

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)[source]

Parser class for parsing output of KKR code..

__init__(calc)[source]

Initialize the instance of KkrParser

parse_with_retrieved(retrieved)[source]

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))

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)[source]

Parser class for parsing output of KKR code after import

__init__(calc)[source]

Initialize the instance of KkrParser

KKRimp Parser

class aiida_kkr.parsers.kkrimp.KkrimpParser(calc)[source]

Parser class for parsing output of KKR impurity code..

parse_with_retrieved(retrieved)[source]

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))

Voronoi Parser

class aiida_kkr.parsers.voro.VoronoiParser(calc)[source]

Parser class for parsing output of voronoi code..

__init__(calc)[source]

Initialize the instance of Voronoi_Parser

parse_with_retrieved(retrieved)[source]

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))