aiida_quantumespresso.parsers.parse_raw.base

A basic parser for the common format of QE.

Module Contents

Functions

convert_qe_time_to_sec(timestr)	Given the walltime string of Quantum Espresso, converts it in a number of seconds (float).
convert_qe_to_aiida_structure(output_dict[, ...])	Convert the dictionary parsed from the Quantum ESPRESSO output into StructureData.
convert_qe_to_kpoints(xml_dict, structure)	Build the output kpoints from the raw parsed data.

aiida_quantumespresso.parsers.parse_raw.base.convert_qe_time_to_sec(timestr)

Given the walltime string of Quantum Espresso, converts it in a number of seconds (float).

aiida_quantumespresso.parsers.parse_raw.base.convert_qe_to_aiida_structure(output_dict, input_structure=None)

Convert the dictionary parsed from the Quantum ESPRESSO output into StructureData.

aiida_quantumespresso.parsers.parse_raw.base.convert_qe_to_kpoints(xml_dict, structure)

Build the output kpoints from the raw parsed data.

Parameters:

parsed_parameters – the raw parsed data

Returns:

a KpointsData or None