-
Notifications
You must be signed in to change notification settings - Fork 29
Open
Description
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
Labels
No labels