It is an old version in<div><a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" referrerpolicy="origin">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools</a><br>and does not work with new output .bs files.</div><div>That is what I asked.</div><div>So, what we plan to do?</div><div><br></div><div>Dima</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 10:06:58 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;">Dear Matthias and Tiziano,<div><br></div><div>thank you. I will have a look.</div><div><br></div><div>Dima<br><br></div><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 09:12:50 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">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=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607678283055000&usg=AFQjCNHA06guxsMkeEm3xmrHh9K9LACN9Q">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>
<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 `pip` to
<br>use Python 3, or call `pip` with `--user`: `pip install --user
<br>cp2k-output-tools`, and/or add the directory `$HOME/.local/bin` to your
<br>`$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 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 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 rather
<br>> than multiple, but in the case of disjointed paths, distinct files
<br>> is preferred. Hopefully this answers any questions future users
<br>> might have.
<br>>
<br>> -Brian
<br>>
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<br>> <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer" 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?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1607678283056000&usg=AFQjCNEGu6nL9Pawr2rIV6dnDFmp0K0PPg">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<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=de&q=http://www.chem.uzh.ch&source=gmail&ust=1607678283056000&usg=AFQjCNEIAY1vK0mZoBBO5SQiCx_n7jim-w">www.chem.uzh.ch</a>
<br><a rel="nofollow">tiz...@chem.uzh.ch</a>
<br></blockquote></div></blockquote></div>