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/f672b4cd-b40a-4ebc-ae40-84a0a99a9f94n%40googlegroups.com.
