search

OpenBioSim / biosimspace_tutorials

A tutorials suite for BioSimSpace.
GNU General Public License v3.0
15 stars 5 forks source link

Reduce Memory Usage of ABFE Setup Notebook #12

Closed fjclark closed 1 year ago

fjclark commented 1 year ago

Several of the ABFE setup exercises were causing issues on the server due to high memory usage. This PR converts those exercises into examples (which aren't run). I've cleaned the notebook and regenerated the markdown. Note that one of the cells setting up input files is still run, but this consistently ran without issues on the server during testing. Thanks.

fjclark commented 1 year ago

However, it might be good to keep these as exercises for users who download the tutorials on their own machine. I'll close this and create a separate openbiosim branch with these changes.

fjclark commented 1 year ago

I've further reduced the memory use by making the final remaining setup exercise shorter.

fjclark commented 1 year ago

Hi @jmichel80 @lohedges @chryswoods, just a reminder that this is still open in case you want to merge and rebuild before the tutorial tomorrow. Thanks.

lohedges commented 1 year ago

Thanks. I'll merge now then squash the repo.