Thank you very much. It worked.<div>Regards</div><div>Anjali<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 28, 2022 at 5:15:10 PM UTC+5:30 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div>
<p class="MsoNormal"><span lang="EN-US">You can use pip to install the cp2k-output-tools like the
<a href="https://github.com/cp2k/cp2k-input-tools#installation" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-input-tools%23installation&source=gmail&ust=1656569438403000&usg=AOvVaw2Qpno0pB5O1zIYm2Cl9Vem">cp2k-input-tools</a>: pip install cp2k-output-tools<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Alternatively, you can run in the folder cp2k-output-tools “pip install .”<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">After a successful installation (note the requirements) the command “cp2k_bs2csv” should be available.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<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:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Anjali ganai <<a href data-email-masked rel="nofollow">jk83...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Tuesday, 28 June 2022 at 12:39<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>Re: [CP2K:17238] Re: Band Structure Sets with cp2k_bs2csv.py<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">Thank you for the reply but I'm quite confused about which script you are talking of. I went to this page
<u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><a href="https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools&source=gmail&ust=1656569438404000&usg=AOvVaw26V-z1z-JH5caYTEfw0Nkx">https://github.com/cp2k/cp2k-output-tools/tree/develop/cp2k_output_tools</a> <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">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<u></u><u></u></p>
</div>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">On Tue, Jun 28, 2022 at 2:54 PM Krack Matthias (PSI) <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="DE-CH">Hi Anjali</span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="DE-CH"> </span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools&source=gmail&ust=1656569438404000&usg=AOvVaw2SaLVXBYmdC8iTEWTkbJ-x">https://github.com/cp2k/cp2k-output-tools</a> instead of that fork.</span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="EN-US"> </span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="EN-US">Best</span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="EN-US"> </span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="EN-US">Matthias</span><u></u><u></u></p>
<p class="MsoNormal" style="margin-left:36.0pt">
<span lang="EN-US"> </span><u></u><u></u></p>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-left:72.0pt">
<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
on behalf of Anjali ganai <<a href data-email-masked rel="nofollow">jk83...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Tuesday, 28 June 2022 at 07:58<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>Re: [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<p class="MsoNormal" style="margin-left:72.0pt">
Dear all, <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
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:72.0pt">
The <a href="https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1656569438404000&usg=AOvVaw1dqlx_QOaMCbOAvfear9LE">
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:72.0pt">
Can anyone suggest me something please? (.bs attached)<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
Best wishes,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
Anjali<u></u><u></u></p>
</div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
On Wednesday, March 17, 2021 at 6:27:52 PM UTC+5:30 <a href data-email-masked rel="nofollow">
king...@gmail.com</a> wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
Yeah! it works! i did some mistakes <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt">
thank you for your help<u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
If you write "cp2k_bs2csv" do you see: <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
$ cp2k_bs2csv<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
cp2k_bs2csv: error: the following arguments are required: <bandstructure-file><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<a href data-email-masked rel="nofollow">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:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
Hi Dmitry <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
Thank you so much for your reply!<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
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:72.0pt">
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:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
On Tuesday, 16 March 2021 at 20:09:37 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
Hi Alexander, <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
first of all install <u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<a href="https://github.com/cp2k/cp2k-output-tools" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools&source=gmail&ust=1656569438404000&usg=AOvVaw2SaLVXBYmdC8iTEWTkbJ-x">https://github.com/cp2k/cp2k-output-tools</a><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
it will transfer .bs file to .csv file ready for figure.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
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:72.0pt">
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-bottom:12.0pt;margin-left:72.0pt">
Ask me for details.<u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<a href data-email-masked rel="nofollow">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:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
Hello, Dmitry <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
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:72.0pt">
thank you in advance.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt">
Best regards, Alexander <u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
On Thursday, 10 December 2020 at 13:22:36 UTC+3 Dmitry Ryndyk wrote:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
So. Finally, it really works. <u></u><u></u></p>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
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:72.0pt">
I think it is a good idea to make tools like it more visible at <a href="http://cp2k.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://cp2k.org&source=gmail&ust=1656569438405000&usg=AOvVaw2XwYKC03RrkjoYApdXwURJ">
cp2k.org</a>.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt">
Dima <u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 11:02:54 UTC+1:<u></u><u></u></p>
</div>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt">
Sorry, I found changes now! Should work!<u></u><u></u></p>
<div>
<div>
<p class="MsoNormal" style="margin-left:72.0pt">
<a href data-email-masked rel="nofollow">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:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal" style="margin-left:72.0pt">
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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/issues&source=gmail&ust=1656569438405000&usg=AOvVaw3E1TrTMeBCVefLyxbfT4Ux">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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools&source=gmail&ust=1656569438405000&usg=AOvVaw3z4-9BNTkyO5QPr2Ak9wzm">
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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1656569438405000&usg=AOvVaw3jyBlMWsTH1Ou6g7WAWVAM">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 data-email-masked rel="nofollow">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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1656569438405000&usg=AOvVaw3jyBlMWsTH1Ou6g7WAWVAM">
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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1656569438405000&usg=AOvVaw3jyBlMWsTH1Ou6g7WAWVAM">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 data-email-masked rel="nofollow">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>
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