Search found 79 matches

by jwk
Thu Jul 13, 2023 5:15 am
Forum: External Authentication (Enterprise)
Topic: Webmo 23 enterprise in the cloud
Replies: 1
Views: 3162

Webmo 23 enterprise in the cloud

(1) Are the following features of WebMO enterprise available when it is installed on Google Cloud ?
-- external authentication to Active Directory
-- Groups, group admins, and group passwords

(2) Do you have a procedure for installing an SSL certificate for the WebMO website?
by jwk
Sat Jun 03, 2023 6:05 pm
Forum: WebMO 23
Topic: MOPAC v 22.0.4 coordinate scan animation
Replies: 2
Views: 44952

Re: MOPAC v 22.0.4 coordinate scan animation

OK, that works! Thank you Drs Schmidt and Stewart.
by jwk
Thu Jun 01, 2023 6:10 pm
Forum: WebMO 23
Topic: MOPAC v 22.0.4 coordinate scan animation
Replies: 2
Views: 44952

MOPAC v 22.0.4 coordinate scan animation

Attempts to animate a scan of butane CCCC dihedral angle in MOPAC (PM6 method) or select one conformation on the energy vs angle plot give a "No geometry data to animate!" message.
by jwk
Fri May 26, 2023 8:27 pm
Forum: Job Options
Topic: "Unrestricted" option in WebMO 23
Replies: 0
Views: 26416

"Unrestricted" option in WebMO 23

I anticipate that general chemistry students will not find these options useful for their even-electron molecules and ions. It can be temporarily removed from the Job Options page by editing gaussian.html (after saving a copy of the original!). Use notepad++ or vi to insert comment symbols <!-- befo...
by jwk
Mon May 15, 2023 8:16 am
Forum: WebMO 23
Topic: editing gaussian.html
Replies: 1
Views: 3567

Re: editing gaussian.html

Solved. Same problem as above. The edits actually work fine once the user Clears Cached Images and Files in the Chrome browser.
by jwk
Mon May 15, 2023 7:35 am
Forum: WebMO 23
Topic: editing gaussian.html
Replies: 1
Views: 3567

editing gaussian.html

I would like to change the default choices presented on the Configure Gaussian Job Options, for example changing or adding DFT theories or basis sets. In past versions of WebMO, the gaussian.html file can be edited with vim. In v 23, after I do this, the new options appear to the user, but clicking ...
by jwk
Tue May 09, 2023 4:06 am
Forum: WebMO 23
Topic: webmo 23 not working
Replies: 3
Views: 6631

Re: webmo 23 not working

OK, that works. Actually, it required clearing data on the settings menu of the browsers, both Firefox and Chrome. So webmo 23 was indeed working all along. Thanks, JR!
by jwk
Tue May 09, 2023 12:34 am
Forum: WebMO 23
Topic: webmo 23 not working
Replies: 3
Views: 6631

webmo 23 not working

Installed WebMO 23 upgrade, but when user tries to submit a job, nothing happens when the Continue arrow is clicked. Can build molecule, choose engine, choose Job Options, but Preview, Generate page is blank. The webmo user (frank) can run gaussian and mopac jobs in the ~/test directory. Local and a...
by jwk
Wed Apr 12, 2023 4:38 am
Forum: Job Manager
Topic: Time entry from a long SLURM job
Replies: 1
Views: 7490

Time entry from a long SLURM job

How can I get an accurate total job time on the WebMO Job Manager from a long job running under slurm? If I ssh to the cluster, an "squeue" command shows "1-10:34:23" in the Time column for this job (1 day, 10 h, 34 m, 23 s). But in WebMO, the Time column for the same job shows "1:34:23". So it seem...
by jwk
Tue Mar 07, 2023 8:12 am
Forum: Job Manager
Topic: Failed MOPAC job is "complete"
Replies: 2
Views: 16380

Re: Failed MOPAC job is "complete"

This is fixed in WebMO v 22! Thank you, JR et al.