[CP2K-user] [CP2K:17245] Re: Band Structure Sets with cp2k_bs2csv.py

Anjali ganai jk831183 at gmail.com
Wed Jun 29 07:36:34 UTC 2022
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Thank you very much. It worked.
Regards
Anjali

On Tuesday, June 28, 2022 at 5:15:10 PM UTC+5:30 Matthias Krack wrote:

> You can use pip to install the cp2k-output-tools like the cp2k-input-tools 
> <https://github.com/cp2k/cp2k-input-tools#installation>: pip install 
> cp2k-output-tools
>
> Alternatively, you can run in the folder cp2k-output-tools “pip install .”
>
> After a successful installation (note the requirements) the command 
> “cp2k_bs2csv” should be available.
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Anjali ganai <jk83... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 28 June 2022 at 12:39
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:17238] Re: Band Structure Sets with cp2k_bs2csv.py
>
>  
>
> 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) <matthia... 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: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Anjali ganai <jk83... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 28 June 2022 at 07:58
> *To: *"cp... at googlegroups.com" <cp... 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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> > > To view this discussion on the web visit 
> > > 
> > 
> 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 
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> 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> 
> > 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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