[CP2K-user] [CP2K:17238] Re: Band Structure Sets with cp2k_bs2csv.py

[Anjali ganai]

Thank you for the reply but I'm quite confused about which script you are
talking of. I went to this page
https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools
and I'm quite confused about which python script to use. Should I use
cli.py or bandstructure_parser.py? Could you please guide me through this

On Tue, Jun 28, 2022 at 2:54 PM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> 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.
>
>
>
> 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>
> > 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
> tiziano... at chem.uzh.ch
>
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