aiida_quantumespresso.tools.cpinputparser

Utilities to parse Quantum ESPRESSO cp.x input files into AiiDA nodes or builders.

Module Contents

Classes

CpInputFile

Parser of Quantum ESPRESSO cp.x input file into AiiDA nodes.

class aiida_quantumespresso.tools.cpinputparser.CpInputFile(content, *, qe_version=None, validate_species_names=True)

Bases: aiida_quantumespresso.tools.base.StructureParseMixin, qe_tools.parsers.CpInputFile

Parser of Quantum ESPRESSO cp.x input file into AiiDA nodes.

Note

This mixes in StructureParseMixin which adds the functionality to parse a StructureData from the input file, instead of a plain dictionary returned by qe_tools.parsers.qeinputparser.get_structure_from_qeinput. Note that one cannot directly add this functionality to a sub class of ~qe_tools.parsers.qeinputparser.QeInputFile and then subsequently sub class that here, because the ~qe_tools.parsers.qeinputparser.CpInputFile is also required and sub classing both leads to problems with the MRO.