I love the new look, I just switched from 1 to 2 now that v2.0 is out. I was wondering, I noticed in the orca job editor there is a submit job button as well as a save input button. Normally I just save an input file after editing and run the job in terminal, but is this button configurable for submitting jobs? How would I got about setting it up? If not, I suppose it wouldnt be too difficult to do, just configuring a field for the terminal command for orca for the specific system, the file path for input files and path for output files, any advice for setting something like that up?
That button actually works (at least, for me, using Linux with v2 of the app). You need to have Molequeue installed and running in background to make that button active. Inside Molequeue, you need to set the submission protocol (which can be local or remote).
Some issues with the button were recently commented here: "Submit Calculation" Grayed Out
Yeah, the button was intended for integration with MoleQueue, which handles running local or remote jobs, etc.
My plan for this summer was to work on modernizing MoleQueue, but it’s probably worth offering different options for Python scripts like other parts of Avogadro.
So suggestions and ideas are very welcome - either on “how would a good queue app work” or “what features do we need for submitting jobs” - particularly how to integrate with a range of queues and cloud systems.