[CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py

[Tiziano Müller]

Hi Dima,

I've updated the script there to work with CP2K as on May 5th and there 
were no changes to the relevant output since then as far as I see?

Can you please test whether it works and if not make a bugreport on 
https://github.com/cp2k/cp2k-output-tools/issues ?

Best,
Tiziano

On 12/10/20 10:21 AM, 'Dmitry Ryndyk' via cp2k wrote:
> It is an old version in
> https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools 
> <https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py>
> and does not work with new output .bs files.
> That is what I asked.
> So, what we plan to do?
> 
> Dima
> Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 10:06:58 UTC+1:
> 
>     Dear Matthias and Tiziano,
> 
>     thank you. I will have a look.
> 
>     Dima
> 
>     tiz... at chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um
>     09:12:50 UTC+1:
> 
>         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
>         <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 <http://www.chem.uzh.ch>
>         tiz... at chem.uzh.ch
> 
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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