[CP2K-user] [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py

[Tiziano Müller]

Dear Dmitry,

you can find an updated version of the cp2k_bs2csv.py in the 
cp2k-output-tools project here:

 
https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py

Installation via pip is best:

   pip install cp2k-output-tools

It should then be available as cp2k_bs2csv
Depending on your system you may have to use `pip3` instead of `pip` to 
use Python 3, or call `pip` with `--user`: `pip install --user 
cp2k-output-tools`, and/or add the directory `$HOME/.local/bin` to your 
`$PATH`.

Best regards,
Tiziano

On 12/9/20 11:15 PM, 'Dmitry Ryndyk' via cp2k wrote:
> Dear all,
> 
> as far as I can see, the format of the output file is changed in the 
> developing version (or maybe earlier).
> The cp2k_bs2csv.py script does not work anymore.
> Did somebody modify it?
> 
> Best wishes,
> Dmitry
> 
> 2... at gmail.com schrieb am Montag, 22. Juni 2020 um 20:52:41 UTC+2:
> 
>     Answering my own question:
> 
>     Each 'material.bs-setN.csv' file is the set of energies for all
>     points between the corresponding set of k points, so in order to
>     plot the full band structure between all k-point sets, each file
>     needs to be loaded.
> 
>     One could make the argument for returning a single CSV file rather
>     than multiple, but in the case of disjointed paths, distinct files
>     is preferred. Hopefully this answers any questions future users
>     might have.
> 
>     -Brian
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch