Hi Lora,
Please see below:
I have two questions about doing this.
1. Can I use the GUI to set everything up and then instead of starting it,
save the scripts so that I can direct them to be started in the queue, or
do I have to modify each script with a text editor?
Yes, just save the state and then create a basic script that loads
that state and then execute the auto-analysis. You just need a
pipe.create user function call and the last line of the
dauvergne_protocol.py sample script (and an import from the top). It
can all be done in a 3 line script, if you wish.
2. When starting the full analysis with a script UI mode (which I need to
do to submit the job), the manual says you need 6 scripts, one for each
diffusion model. Does this mean that I will need to submit multiple jobs to
a queue, one for each model? If yes, would the first 5 need to be done
before the "final" is used? Or would it be possible to direct all of them
to occur in one large script?
This is optional for the auto-analysis, see the diff_model argument:
http://www.nmr-relax.com/api/3.3/auto_analyses.dauvergne_protocol.dAuvergne_protocol-class.html#__init__
You should use this documentation to help set up the auto-analysis in
script mode.
Regards,
Edward
Re: using relax on supercomputer