[CP2K-user] [CP2K:17237] Re: Band Structure Sets with cp2k_bs2csv.py

[Krack Matthias (PSI)]

Hi Anjali

You refer to a forked cp2k-output-tools repository which is not up-to-date. Try the original master https://github.com/cp2k/cp2k-output-tools instead of that fork.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Anjali ganai <jk831183 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 28 June 2022 at 07:58
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py

Dear all,

as far as I can see, the format of the output file is changed in the developing version (or maybe earlier).
The  https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py  script does not work for me now.
Can anyone suggest me something please? (.bs attached)

Best wishes,
Anjali

On Wednesday, March 17, 2021 at 6:27:52 PM UTC+5:30 king... at gmail.com wrote:
Yeah! it works! i did some mistakes
thank you for your help
On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk wrote:
If you write "cp2k_bs2csv" do you see:

$ cp2k_bs2csv
usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file>
cp2k_bs2csv: error: the following arguments are required: <bandstructure-file>

king... at gmail.com schrieb am Mittwoch, 17. März 2021 um 13:40:17 UTC+1:
Hi Dmitry
Thank you so much for your reply!
But the problem is that script from the link you provided doesn't work for me and i don't understand why.
it just does nothing. I thought you did some corrections in the code.


On Tuesday, 16 March 2021 at 20:09:37 UTC+3 Dmitry Ryndyk wrote:
Hi Alexander,

first of all install
https://github.com/cp2k/cp2k-output-tools

it will transfer .bs file to .csv file ready for figure.
If you get .csv, I can try my second script to make a figure.
But you need to edit this script by hand, I hope to make better script later.
Ask me for details.
king... at gmail.com schrieb am Dienstag, 16. März 2021 um 17:42:51 UTC+1:
Hello, Dmitry

Could you please provide the working script? or give an idea how you found a solution for the problem.
thank you in advance.

Best regards, Alexander
On Thursday, 10 December 2020 at 13:22:36 UTC+3 Dmitry Ryndyk wrote:
So. Finally, it really works.
But I was not able to find it quickly without your help. And the script in exercises is outdated.
I think it is a good idea to make tools like it more visible at cp2k.org<http://cp2k.org>.

Dima
Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 11:02:54 UTC+1:
Sorry, I found changes now! Should work!
tiziano... at chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1:
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
>
> tiziano... 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
> >
> > 22b... 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> <http://www.chem.uzh.ch>
> tiziano... 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<http://www.chem.uzh.ch>
tiziano... at chem.uzh.ch
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