WebMO Support Forum

This is an excellent point. I will add a general consideration (and hopefully elegant solution!) to the issue for a future bugfix release.

Thanks for these reports. I'm not sure what is happening with Orca. The PSI4 and NWChem issues are probably related to Python changes, since in many cases the codes have changed from Python 2->3 in the last few years -- and both are moving targets in terms of output changes, etc. I'll address these ...

In general, I prefer the philosophy of leaving the program default unchanged in the absence of user interaction. HOWEVR in this case the "default" of 1 MW is crazy -- and there does not appear to be a away to override this on a "system" level (e.g. a GAMESS config file). As such, I now specify 128 M...

Was the CSV file made with a Mac? Mac Excel often saves CSV files with an (invisible) 1-byte byte order marker at the beginning. This is handled with WebMO 20. For earlier versions you may wish to try copy/pasting the file in a text editor to avoid this issue.

What WebMO version are you using? This appears to work fine when I import into WebMO 20.

This should be debuggable from the command line. The script that WebMO submits to SLURM is pbs_scripts.sh stored in the job directory. The exact args its uses are stored as a comment. Try submitting that script from the command line and see what happens to the job. Does it hang? The POTCAR issue is ...

The easiest way to accomplish this is by directly modifying the CGI scripts to add this argument. The relevant script is "daemon_pbs.cgi" (which, despite the name, handles all batch queues). In the 'queue_job' subroutine, around line ~370, you will see a list of options that are passed to sbatch ($q...

You should first ensure that you can access SGE and submit jobs from the command line as the user 'webmo'. If that fails, you would need to consult the SGE docs. Once that is working I can assist with WebMO integration.

You got it! The user for is the one specified for user file storage during setup. Likely ~webmo/webmo.

Sean, Let's first ensure that the job did not actually run after you manually submitted form the command line. Note that pbs_stdout probably SHOULD be empty, because outptut is typically redirected to another output file(s) (e.g. output.log & run_log); check those, having manually submitted. In term...