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

[Alexander Kramarenko]

Yeah! it works! i did some mistakes
thank you for your help

On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk wrote:

> 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 script in exercises is outdated.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 
>>>>>>> > 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 
>>>>>>>
>>>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210317/400b22b8/attachment.htm>