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#
Mixin that extends |
- class aiida_quantumespresso.tools.base.StructureParseMixin[source]#
Mixin that extends
~qe_tools.parsers.qeinputparser.QeInputFile
to parse aStructureData
.- get_structuredata()[source]#
Return a StructureData object based on the data in the input file.
All of the names corresponding of the
Kind
objects composing theStructureData
object will match those found in theATOMIC_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: