Yeah! it works! i did some mistakes<div>thank you for your help<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk 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;">If you write "cp2k_bs2csv" do you see:<div><br><div>$ cp2k_bs2csv</div><div>usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file></div><div>cp2k_bs2csv: error: the following arguments are required: <bandstructure-file></div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href data-email-masked rel="nofollow">ki...@gmail.com</a> schrieb am Mittwoch, 17. März 2021 um 13:40:17 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Dmitry<div>Thank you so much for your reply!</div><div>But the problem is that script from the link you provided doesn't work for me and i don't understand why.</div><div>it just does nothing. I thought you did some corrections in the code. </div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 16 March 2021 at 20:09:37 UTC+3 Dmitry Ryndyk 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">Hi Alexander,<div><br></div><div>first of all install </div><div><a href="https://github.com/cp2k/cp2k-output-tools" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools&source=gmail&ust=1616072162949000&usg=AFQjCNGawsDGtoZ1G9VgOlF6AOcqXKhH7g">https://github.com/cp2k/cp2k-output-tools</a></div><div><br></div><div>it will transfer .bs file to .csv file ready for figure.</div><div>If you get .csv, I can try my second script to make a figure.</div><div>But you need to edit this script by hand, I hope to make better script later.</div><div>Ask me for details.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">ki...@gmail.com</a> schrieb am Dienstag, 16. März 2021 um 17:42:51 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello, Dmitry<div><br></div><div>Could you please provide the working script? or give an idea how you found a solution for the problem.</div><div>thank you in advance.</div><div><br></div><div>Best regards, Alexander <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 10 December 2020 at 13:22:36 UTC+3 Dmitry Ryndyk 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">So. Finally, it really works.<div>But I was not able to find it quickly without your help. And the script in exercises is outdated.</div><div>I think it is a good idea to make tools like it more visible at <a href="http://cp2k.org" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://cp2k.org&source=gmail&ust=1616072162949000&usg=AFQjCNEWlU7fz1OMxXYWZlUMp4PI9zqCkA">cp2k.org</a>.</div><div><br></div><div>Dima <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 11:02:54 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Sorry, I found changes now! Should work!<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">tiz...@chem.uzh.ch</a> schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools/issues&source=gmail&ust=1616072162949000&usg=AFQjCNEDvU9GT29N_JSvvmwFglwPgrBqaA">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools&source=gmail&ust=1616072162950000&usg=AFQjCNGkYKAl-APKAVonZ0pBE_2YQTHNlQ">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1616072162950000&usg=AFQjCNG_lNhm67liIzPmBvCvAe-438aziA">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 rel="nofollow">tiz...@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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1616072162950000&usg=AFQjCNG_lNhm67liIzPmBvCvAe-438aziA">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1616072162950000&usg=AFQjCNG_lNhm67liIzPmBvCvAe-438aziA">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 rel="nofollow">2...@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>> >
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<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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.chem.uzh.ch&source=gmail&ust=1616072162951000&usg=AFQjCNEmIAXZluvfJwQqGtIUZahgcpC2nQ">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.chem.uzh.ch&source=gmail&ust=1616072162951000&usg=AFQjCNEmIAXZluvfJwQqGtIUZahgcpC2nQ">http://www.chem.uzh.ch</a>>
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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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.chem.uzh.ch&source=gmail&ust=1616072162951000&usg=AFQjCNEmIAXZluvfJwQqGtIUZahgcpC2nQ">www.chem.uzh.ch</a>
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<br></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>