[CP2K-user] [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py

[Dmitry Ryndyk]

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 
>>
>> 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?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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