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

[Alexander Kramarenko]

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 exercises is outdated.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 
>>> > > 
>>> > > -- 
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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 
>>> > <
>>> 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?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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