4. Upload your results¶
Once your calculations are finished, it’s time to export and upload them to the tutorial server.
$ verdi group list -t autogroup.run # note the PK of the latest group $ verdi export create -G <PK> database.aiida
Finally, it’s time to upload your results to the tutorial server and compare your result to those of the others.
What is the highest deliverable capacity you got?
Did you pick the same material as some other participants?
Since the upload includes the provenance of your calculations, you’ll be able to check which parameters the others used by clicking on the points in the scatter plot.
That’s it – you’ve completed the AiiDA molsim tutorial, well done! Keep posted for AiiDA news on the AiiDA mailing list, in particular the upcoming AiiDA 1.0 release with many improvements and new features.
If you’re interested in continuing along these lines, you may want to (optional):
screen a few more materials to get a higher deliverable capacity (please do not run more than 5 at a time in order not to block the queue for the other participants).
learn about how to change force fields in RASPA and play with the parameters to see how they impact the deliverable capacity
have a look at the extra challenge on CO2 capture (advanced, with less detailed instructions).