`aiida_quantumespresso.parsers.dos`#

Module Contents#

Parser implementation for the DosCalculation calculation job class.

parse_raw_dos(dos_file, array_names, array_units)

This function takes as input the dos_file as a list of filelines along with information on how to give labels and

class aiida_quantumespresso.parsers.dos.DosParser(node: aiida.orm.CalcJobNode)[source]#

Parser implementation for the DosCalculation calculation job class.

parse(**kwargs)[source]#: Parse the retrieved files of a DosCalculation into output nodes.

aiida_quantumespresso.parsers.dos.parse_raw_dos(dos_file, array_names, array_units)[source]#

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

Parameters:

dos_file (list) – dos file lines in the form of a list
array_names (list) – list of all array names, note that array_names[0] is for the case with non spin-polarized calculations and array_names[1] is for the case with spin-polarized calculation
array_units (list) – list of all array units, note that array_units[0] is for the case with non spin-polarized calculations and array_units[1] is for the case with spin-polarized calculation

Return array_data:

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

Return spin:

boolean, indicates whether the parsed results are spin polarized