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

[Dmitry Ryndyk]

Sorry, I found changes now! Should work!

tiz... 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
> > 
> > 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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> > >
> > 
> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer
> >>.
> > 
> > 
> > -- 
> > 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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> https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com 
> > <
> https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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