aiida_quantumespresso.parsers.matdyn

Module Contents

Classes

MatdynParser

Parser implementation for the MatDynCalculation calculation job class.

Functions

parse_raw_matdyn_phonon_file(phonon_frequencies)

Parses the phonon frequencies file.

class aiida_quantumespresso.parsers.matdyn.MatdynParser(node: aiida.orm.CalcJobNode)

Bases: aiida_quantumespresso.parsers.base.BaseParser

Parser implementation for the MatDynCalculation calculation job class.

parse(**kwargs)

Parse the retrieved files from a MatdynCalculation into output nodes.

aiida_quantumespresso.parsers.matdyn.parse_raw_matdyn_phonon_file(phonon_frequencies)

Parses the phonon frequencies file.

Parameters:

phonon_frequencies – phonon frequencies file from the matdyn calculation

Return dict parsed_data:

keys: * warnings: parser warnings raised * num_kpoints: number of kpoints read from the file * phonon_bands: BandsData object with the bands for each kpoint