Calculation parsers
This section describes the different parsers classes for calculations.
Voronoi Parser
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..
- parse(debug=False, **kwargs)[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 succeedednode_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.
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)[source]
Parser class for parsing output of the KKRimp code..
KKRnano Parser
Created on Mon Dec 13 14:38:59 2021
@author: markus
- class aiida_kkr.parsers.kkrnano.KKRnanoParser(calc)[source]
Parser class for parsing output of the KKRnano code
- _convert_all_values_2_python_natives(sub_dictionary)[source]
convert all dtypes of numpy to python native data types in a given (potentially nested) dictionary.
- _dict_from_table(captions_columns, captions_lines, array)[source]
returns a dictionary from a table using specified captions for columns and lines
- _extract_l_valence_charges(lines, captions)[source]
extract the l-decomposed valence charges charges from the output file of a KKRnano run: reads the used captions and turns the used tables into a dict
- _findSimpleEntries(string2find, retrieved_folder, output_file_name, lineindices=[-1], simpleEntry=True)[source]
read out entries that are simply given at the end of a line preceeded by the string2find. returns a list of said entries
- _find_block(lines, string, retrieved_folder, output0_file_name)[source]
finds a block which contains the indicated string in passed lines. Can be used for the output of the –prepare step which is indicated by a borderlines of “===”, returns a list of the lineindices in the passed lines.
- _get_index_list(string2find, retrieved_folder, output_file_name='', lines=[])[source]
returns list of indicies of lines containting the passed string. opens file, if a file name and no string is passed.