aiida_quantumespresso.parsers.matdyn
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Module Contents#
Classes#
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Functions#
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Parses the phonon frequencies file. |
- class aiida_quantumespresso.parsers.matdyn.MatdynParser(node: aiida.orm.CalcJobNode)[source]#
Bases:
aiida_quantumespresso.parsers.base.BaseParser
Parser
implementation for theMatDynCalculation
calculation job class.
- aiida_quantumespresso.parsers.matdyn.parse_raw_matdyn_phonon_file(phonon_frequencies)[source]#
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