aiida_quantumespresso.tools.base

Base class for parser of Quantum ESPRESSO pw.x and cp.x input files based on generic parser of qe-tools package.

Module Contents

Classes

StructureParseMixin

Mixin that extends ~qe_tools.parsers.qeinputparser.QeInputFile to parse a StructureData.

class aiida_quantumespresso.tools.base.StructureParseMixin

Mixin that extends ~qe_tools.parsers.qeinputparser.QeInputFile to parse a StructureData.

get_structuredata()

Return a StructureData object based on the data in the input file.

All of the names corresponding of the Kind objects composing the StructureData object will match those found in the ATOMIC_SPECIES block, so the pseudo potentials can be linked to the calculation using the kind name for each specific type of atom (in the event that you wish to use different pseudo’s for two or more of the same atom).

Returns:

structure data node of the structure defined in the input file.

Return type:

StructureData