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 And the script in exercises is outdated.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 cp2k.org.</div><div> </div><div>Dima </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: </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! <div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1: </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, 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 <a href="https://github.com/cp2k/cp2k-output-tools/issues" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/issues&source=gmail&ust=1607681921487000&usg=AFQjCNFQ_pffCgySED_MvIGT0ZOw34s7xA">https://github.com/cp2k/cp2k-output-tools/issues</a> ? Best, Tiziano On 12/10/20 10:21 AM, 'Dmitry Ryndyk' via cp2k wrote: > It is an old version in > <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=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools&source=gmail&ust=1607681921488000&usg=AFQjCNFidzfVNPeZN9OQp88inF6olGphnw">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools</a> > <<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=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607681921488000&usg=AFQjCNFrzSNlPnaHVkMoyqzXbrDlM0D0sQ">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>> > 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 > > <a rel="nofollow">tiz...@chem.uzh.ch</a> 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: > > > <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=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607681921488000&usg=AFQjCNFrzSNlPnaHVkMoyqzXbrDlM0D0sQ">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a> > <<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=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607681921488000&usg=AFQjCNFrzSNlPnaHVkMoyqzXbrDlM0D0sQ">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>> > > > 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 > > > > <a rel="nofollow">2...@gmail.com</a> 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 <a rel="nofollow">cp...@googlegroups.com</a> > > <mailto:<a rel="nofollow">cp...@googlegroups.com</a>>. > > To view this discussion on the web visit > > > <a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%2540googlegroups.com&source=gmail&ust=1607681921489000&usg=AFQjCNHb_mC8N7qvTjoZJx8iWuexowJMSg">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com</a> > <<a 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Tiziano Müller > University of Zurich > Department of Chemistry > Winterthurerstrasse 190 > CH-8057 Zürich > > Tel: +41 44 63 54234 > <a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://www.chem.uzh.ch&source=gmail&ust=1607681921489000&usg=AFQjCNEg9HnAFG1iuMbzog3mEEmxlTHY9g">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://www.chem.uzh.ch&source=gmail&ust=1607681921489000&usg=AFQjCNEg9HnAFG1iuMbzog3mEEmxlTHY9g">http://www.chem.uzh.ch</a>> > <a rel="nofollow">tiz...@chem.uzh.ch</a> > > -- > 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 <a rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a 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