Skip to content

Feature: DOS parsing #146

@dev-zero

Description

@dev-zero

For the aiida-common-workflows we do require parsing the bandstructure from CP2K. I have this already implemented here in a separate tool which does a conversion of the CP2K bandstructure output to more common CSV format:
https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py

Since we're already pulling in the cp2k-output-tools I'd suggest I refactor the parsing and dataclass generation into a separate function (cp2k_output_tools.parser::parse_bandstructure(fhandle)?) to make it easier to use from aiida-cp2k.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions