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

Alexander Kramarenko king... at gmail.com
Wed Mar 17 12:40:16 UTC 2021
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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.
>
> 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 in exercises is outdated.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 
>>>>> > Google 
>>>>> > > 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 
>>>>> > 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/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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