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

[Dmitry Ryndyk]

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exercises is outdated.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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>> > > 
>> > 
>> 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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>>
>>
>> -- 
>> 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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