Re-submitting workchain with AiiDA-VASP

New to AiiDA
1

Hi everyone,

I am starting to experiment with the AiiDA-VASP examples and have a question regarding resubmitting a workchain. I successfully launched an example in which it first relaxes a simple structure and then recalculates the total energy with nsw=0. However, I noticed that if I relaunch the exact same script, it re-executes both calculations. Shouldn’t the VaspWorkChain have implemented the BaseRestartWorkChain to check the database for completed calculations?

Thanks for the help!
Kind regards,
Thiago

2

Hello!
A question do you have caching enabled? The way it is supposed to work is that if you have caching enabled and you submit two calculations with the exact same inputs the second calculation would not be rerun, instead aiida will generate new nodes based on those from the previous calculation.

Notice that this is only for calculations and workchains nodes themselves are not cached (at least as far as I know).

Hope this helps!

3 Likes
3

Hi JPchico,

I see! It worked now when I activated it :slight_smile:
Thank you very much!