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

[Dmitry Ryndyk]

If you write "cp2k_bs2csv" do you see:

$ cp2k_bs2csv
usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file>
cp2k_bs2csv: error: the following arguments are required: 
<bandstructure-file>

ki... at gmail.com schrieb am Mittwoch, 17. März 2021 um 13:40:17 UTC+1:

> 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 in exercises is outdated.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 
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>>>>>> > 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 
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>>>>>> > 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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