Jimmy Shen

> Thanks @jmmshn. Appologies for the delay. @utf No worries! I'm actually able to scale this workflow to do some real science for the first time. Doing some data cleanup...

@JaGeo, sorry for the late reply, I was on a pretty length family leave. I'll add the example and tutorial very soon.

I also posted this on the forum but I don't think that shows up here: https://matsci.org/t/atomate2-restart-for-long-running-hse-jobs/42345

@mkhorton so I think there are two different problems to solve: 1. copying contcar to poscar when restarting relaxation runs. 2. checkpointing of the actual vasp calculation The majority of...

Yeah, I think we should have a quick chat about this as a group next week?

> I feel a big part is how to formalize it such that multiple jobflow jobs can be regarded as one, and later builders do not need to worry about...

> In this case, this would be a continuation that could _not_ use the `contcar`, correct? So in my experience calculations rarely timeout without any ionic step. Defect calculations are...

> @jmmshn Just to notify you: the job names of your workflows have slightly changed due to an update on jobflow. I hope this does not affect any of your...

*UPDATE* For long running jobs using fireworks the following CLI script can be called from the cluster to restart the job from a fizzled state and just copy over the...

The only question I have is whether we can ensure the position of the structure argument