How to continue the last unfinished task?

[Witty Yonng]

Hi everyone,

If a task has not yet finished but was stopped due to running time limit, how to continue this task and retrieve the result back to my aiida database?  Thanks~

Best,

Witty

[mbe...@gmail.com]

Hello again (again ^^) Witty,

Since you were asking about the creator of a parent_folder, I’m assuming you already managed to do a restart. My other response also gave an example on how to do so.

It’s very important here that besides the parent_folder, you also adapt the parameters to instruct QE to do a restart in this case (note the parameters['ELECTRONS']['startingpot'] = 'file' line in the example I gave). We discussed having restart_mode be set to 'restart' automatically when a parent_folder is provided, but decided against it because this can cause confusing behaviour in other use cases. You can find a more elaborate discussion here:

https://github.com/aiidateam/aiida-quantumespresso/pull/902#issuecomment-1501149498

As a side note: are you using the PwBaseWorkChain? This will automatically restart when the calculation hits the walltime.

Hope that helps! 🚀

Best,
Marnik

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