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

[Dmitry Ryndyk]

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.

ki... 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 in exercises is outdated.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!
>>>
>>> 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 
>>>> > > 
>>>> > > -- 
>>>> > > You received this message because you are subscribed to the 
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>>>> > > Groups "cp2k" group. 
>>>> > > To unsubscribe from this group and stop receiving emails from 
>>>> > it, send 
>>>> > > an email to cp... at googlegroups.com 
>>>> > > <mailto:cp... at googlegroups.com>. 
>>>> > > 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 
>>>> > <
>>>> 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 
>>>> > 
>>>> > -- 
>>>> > You received this message because you are subscribed to the Google 
>>>> > Groups "cp2k" group. 
>>>> > To unsubscribe from this group and stop receiving emails from it, 
>>>> send 
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>>>> > <mailto:cp... at googlegroups.com>. 
>>>> > To view this discussion on the web visit 
>>>> > 
>>>> 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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