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Feature: DOS parsing #146
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Just released v0.5.0 with the API, now what's left is to define a filename, add it to the list of files if respective attributes are present in the CP2K input, and onvert the data to
instead of
But what if we have disconnected sets, so something like
|
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.The text was updated successfully, but these errors were encountered: