aiida_quantumespresso.parsers.xspectra

Module Contents

Classes

XspectraParser

Parser for the XSpectraCalculation calcjob plugin.

class aiida_quantumespresso.parsers.xspectra.XspectraParser(node: aiida.orm.CalcJobNode)

Bases: aiida_quantumespresso.parsers.base.BaseParser

Parser for the XSpectraCalculation calcjob plugin.

class_error_map

success_string = 'END JOB'

parse(**kwargs)

Parse the contents of the output files stored in the retrieved output node.

static parse_stdout(stdout: str, logs: aiida.common.AttributeDict) → Tuple[dict, aiida.common.AttributeDict]

Parse the stdout of XSpectra for the core level energy and energy zero of the spectrum.

static parse_raw_xspectra(xspectra_file, array_names, array_units)

Parse the content of the output spectrum.

This function takes as input the xspectra_file as a list of filelines along with information on how to give labels and units to the parsed data.

Parameters:

• xspectra_file (list) – xspectra file lines in the form of a list

• array_names (list) – list of all array names.

• array_units (list) – list of all array units.

Return array_data:

narray, a dictionary for ArrayData type, which contains all parsed xspectra output along with labels and units