<div dir="ltr">Thank you for the reply but I'm quite confused about which script you are talking of. I went to this page <div><a href="https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools">https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools</a> <br></div><div>and I'm quite confused about which python script to use. Should I use cli.py or bandstructure_parser.py? Could you please guide me through this</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 28, 2022 at 2:54 PM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="en-CH" style="overflow-wrap: break-word;">
<div class="gmail-m_3683046684743849721WordSection1">
<p class="MsoNormal"><span lang="DE-CH">Hi Anjali<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">You refer to a forked cp2k-output-tools repository which is not up-to-date. Try the original master
<a href="https://github.com/cp2k/cp2k-output-tools" target="_blank">https://github.com/cp2k/cp2k-output-tools</a> instead of that fork.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm">
<p class="MsoNormal" style="margin-left:36pt"><b><span style="font-size:12pt;color:black">From:
</span></b><span style="font-size:12pt;color:black">"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Anjali ganai <<a href="mailto:jk831183@gmail.com" target="_blank">jk831183@gmail.com</a>><br>
<b>Reply to: </b>"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
<b>Date: </b>Tuesday, 28 June 2022 at 07:58<br>
<b>To: </b>"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
<b>Subject: </b>Re: [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<p class="MsoNormal" style="margin-left:36pt">Dear all, <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">as far as I can see, the format of the output file is changed in the developing version (or maybe earlier).<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">The <a href="https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank">https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a> script does not work for me now.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Can anyone suggest me something please? (.bs attached)<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Best wishes,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Anjali<u></u><u></u></p>
</div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt">On Wednesday, March 17, 2021 at 6:27:52 PM UTC+5:30 <a href="mailto:king...@gmail.com" target="_blank">king...@gmail.com</a> wrote:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">Yeah! it works! i did some mistakes
<u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
thank you for your help<u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt">On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">If you write "cp2k_bs2csv" do you see:
<u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt">$ cp2k_bs2csv<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">cp2k_bs2csv: error: the following arguments are required: <bandstructure-file><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><a href="mailto:king...@gmail.com" target="_blank">king...@gmail.com</a> schrieb am Mittwoch, 17. März 2021 um 13:40:17 UTC+1:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">Hi Dmitry <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt">Thank you so much for your reply!<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">But the problem is that script from the link you provided doesn't work for me and i don't understand why.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">it just does nothing. I thought you did some corrections in the code. <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt">On Tuesday, 16 March 2021 at 20:09:37 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">Hi Alexander, <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">first of all install <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><a href="https://github.com/cp2k/cp2k-output-tools" target="_blank">https://github.com/cp2k/cp2k-output-tools</a><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">it will transfer .bs file to .csv file ready for figure.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">If you get .csv, I can try my second script to make a figure.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">But you need to edit this script by hand, I hope to make better script later.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
Ask me for details.<u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><a href="mailto:king...@gmail.com" target="_blank">king...@gmail.com</a> schrieb am Dienstag, 16. März 2021 um 17:42:51 UTC+1:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">Hello, Dmitry <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Could you please provide the working script? or give an idea how you found a solution for the problem.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">thank you in advance.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
Best regards, Alexander <u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt">On Thursday, 10 December 2020 at 13:22:36 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">So. Finally, it really works. <u></u>
<u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36pt">But I was not able to find it quickly without your help. And the script in exercises is outdated.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt">I think it is a good idea to make tools like it more visible at
<a href="http://cp2k.org" target="_blank">cp2k.org</a>.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
Dima <u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt">Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 11:02:54 UTC+1:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt">
Sorry, I found changes now! Should work!<u></u><u></u></p>
<div>
<div>
<p class="MsoNormal" style="margin-left:36pt"><a href="mailto:tiziano...@chem.uzh.ch" target="_blank">tiziano...@chem.uzh.ch</a> schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1:<u></u><u></u></p>
</div>
<blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm">
<p class="MsoNormal" style="margin-left:36pt">Hi Dima, <br>
<br>
I've updated the script there to work with CP2K as on May 5th and there <br>
were no changes to the relevant output since then as far as I see? <br>
<br>
Can you please test whether it works and if not make a bugreport on <br>
<a href="https://github.com/cp2k/cp2k-output-tools/issues" target="_blank">https://github.com/cp2k/cp2k-output-tools/issues</a> ?
<br>
<br>
Best, <br>
Tiziano <br>
<br>
On 12/10/20 10:21 AM, 'Dmitry Ryndyk' via cp2k wrote: <br>
> It is an old version in <br>
> <a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools" target="_blank">
https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools</a> <br>
> <<a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>>
<br>
> and does not work with new output .bs files. <br>
> That is what I asked. <br>
> So, what we plan to do? <br>
> <br>
> Dima <br>
> Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 10:06:58 UTC+1: <br>
> <br>
> Dear Matthias and Tiziano, <br>
> <br>
> thank you. I will have a look. <br>
> <br>
> Dima <br>
> <br>
> <a href="mailto:tiziano...@chem.uzh.ch" target="_blank">tiziano...@chem.uzh.ch</a> schrieb am Donnerstag, 10. Dezember 2020 um <br>
> 09:12:50 UTC+1: <br>
> <br>
> Dear Dmitry, <br>
> <br>
> you can find an updated version of the cp2k_bs2csv.py in the <br>
> cp2k-output-tools project here: <br>
> <br>
> <br>
> <a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank">
https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>
<br>
> <<a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>>
<br>
> <br>
> <br>
> Installation via pip is best: <br>
> <br>
> pip install cp2k-output-tools <br>
> <br>
> It should then be available as cp2k_bs2csv <br>
> Depending on your system you may have to use `pip3` instead of <br>
> `pip` to <br>
> use Python 3, or call `pip` with `--user`: `pip install --user <br>
> cp2k-output-tools`, and/or add the directory `$HOME/.local/bin` <br>
> to your <br>
> `$PATH`. <br>
> <br>
> Best regards, <br>
> Tiziano <br>
> <br>
> On 12/9/20 11:15 PM, 'Dmitry Ryndyk' via cp2k wrote: <br>
> > Dear all, <br>
> > <br>
> > as far as I can see, the format of the output file is changed <br>
> in the <br>
> > developing version (or maybe earlier). <br>
> > The cp2k_bs2csv.py script does not work anymore. <br>
> > Did somebody modify it? <br>
> > <br>
> > Best wishes, <br>
> > Dmitry <br>
> > <br>
> > <a href="mailto:22b...@gmail.com" target="_blank">22b...@gmail.com</a> schrieb am Montag, 22. Juni 2020 um 20:52:41 <br>
> UTC+2: <br>
> > <br>
> > Answering my own question: <br>
> > <br>
> > Each 'material.bs-setN.csv' file is the set of energies for all <br>
> > points between the corresponding set of k points, so in order to <br>
> > plot the full band structure between all k-point sets, each file <br>
> > needs to be loaded. <br>
> > <br>
> > One could make the argument for returning a single CSV file <br>
> rather <br>
> > than multiple, but in the case of disjointed paths, distinct <br>
> files <br>
> > is preferred. Hopefully this answers any questions future users <br>
> > might have. <br>
> > <br>
> > -Brian <br>
> > <br>
> > -- <br>
> > You received this message because you are subscribed to the <br>
> Google <br>
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> > <mailto:<a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>>. <br>
> > To view this discussion on the web visit <br>
> > <br>
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<br>
> <br>
> > <br>
> <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer</a>
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> <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>>.
<br>
> <br>
> <br>
> -- <br>
> Tiziano Müller <br>
> University of Zurich <br>
> Department of Chemistry <br>
> Winterthurerstrasse 190 <br>
> CH-8057 Zürich <br>
> <br>
> Tel: +41 44 63 54234 <br>
> <a href="http://www.chem.uzh.ch" target="_blank">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" target="_blank">http://www.chem.uzh.ch</a>>
<br>
> <a href="mailto:tiziano...@chem.uzh.ch" target="_blank">tiziano...@chem.uzh.ch</a> <br>
> <br>
> -- <br>
> You received this message because you are subscribed to the Google <br>
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> To view this discussion on the web visit <br>
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<br>
<br>
-- <br>
Tiziano Müller <br>
University of Zurich <br>
Department of Chemistry <br>
Winterthurerstrasse 190 <br>
CH-8057 Zürich <br>
<br>
Tel: +41 44 63 54234 <br>
<a href="http://www.chem.uzh.ch" target="_blank">www.chem.uzh.ch</a> <br>
<a href="mailto:tiziano...@chem.uzh.ch" target="_blank">tiziano...@chem.uzh.ch</a> <u></u><u></u></p>
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