actually in some older version you can try `-n methane` and it should work.
Try that first Cheers Jens [email protected] schrieb am Freitag, 11. März 2022 um 13:03:22 UTC+1: > Hello, > > Thank you so much for the prompt response. I will update the installed > VOTCA to the 2022 version and work through the tutorials. In case I face > any issues I shall write in this thread. > > To have a quick check, can you tell the command to execute with the "-o" > option with an XML file? I want to run a simple example to check if any > other dependencies are missing. > > Kind regards > Debo > > On Thursday, March 10, 2022 at 7:54:20 PM UTC Jens Wehner wrote: > >> Hello, >> >> I implemented that feature and I am pretty certain that it was in Version >> 2022. The older versions also work but then you have to use the `-o` option >> with an .xml file, >> I recommend installing the new votca version. Sorry for the inconvience. >> >> Cheers Jens >> >> [email protected] schrieb am Mittwoch, 9. März 2022 um 21:16:22 >> UTC+1: >> >>> Dear Votca users, >>> >>> I am very new to this application. I am trying to run the xtp tutorials >>> to get an idea. I am using xtp_tools, version 1.6.2, votca_csg, version >>> 1.6.2, votca_tools, version 1.6.2. >>> >>> However while executing the command for the first tutorial " xtp_tools >>> -c job_name=methane -t 2 -e dftgwbse > dftgwbse.log" >>> I get the following error : error parsing command line: unrecognised >>> option '-c'. >>> >>> When I execute the command *xtp_tools -h* I see that *-c* and *-p* is >>> missing from the list of allowed tools. Is there anything I am missing or >>> is it just an old version that isn't compatible with the tutorial? Below is >>> the list of options that I get when *xtp_tools *-h is executed for the >>> installed version. >>> >>> ================================================== >>> VOTCA (http://www.votca.org) >>> ================================================== >>> >>> please submit bugs to [email protected] >>> >>> xtp_tools, version 1.6.2 (compiled Nov 8 2021, 12:22:22) >>> votca_csg, version 1.6.2 (compiled Nov 8 2021, 11:36:43) >>> votca_tools, version 1.6.2 (compiled Nov 8 2021, 10:05:51) >>> Runs excitation/charge transport tools >>> Allowed options: >>> -h [ --help ] display this help and exit >>> --verbose be loud and noisy >>> --verbose1 be very loud and noisy >>> -v [ --verbose2 ] be extremly loud and noisy >>> -o [ --options ] arg calculator options >>> -t [ --nthreads ] arg (=1) number of threads to create >>> >>> Tools: >>> -e [ --execute ] arg List of tools separated by ',' or ' ' >>> -l [ --list ] Lists all available tools >>> -d [ --description ] arg Short description of a tool >>> ================================================ >>> >>> Any help is very much appreciated. I need to sort this out quickly as I >>> need to use this for a grant application. I sincerely thank you in advance >>> for time and prompt response. >>> >>> Regards >>> Dr. Debapriya Chaudhuri >>> Research Fellow >>> School of Physics >>> Trinity College Dublin >>> Dublin 02, Ireland >>> >>> -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7d6c7452-a21d-48f6-9bce-15b476b48c41n%40googlegroups.com.
