Marnik Bercx

> I think this is useful and people would really find it useful, it is just that probably nobody knows about this functionality 😅 Very useful indeed, and a good...

Possibly, but we have to check if all of the information parsed from the `stdout` is currently in the XML. One example that came to mind immediately was the site...

Pretty sure this was fixed in AiiDA core some time ago, along with the work in https://github.com/aiidateam/aiida-quantumespresso/pull/683. Feel free to re-open in case I'm mistaken.

I'm somewhat in agreement that we should enforce the user to capitalise the top-level keys for the inputs `parameters` and `settings`. If we validate for this and raise we can...

On a related note: we should document the supported quantum code versions, both for the upcoming verification project release that still uses `aiida-core` v1.X, and the v2.X version. As an...

Thanks @AndresOrtegaGuerrero! Could you explain why you think the `restart_mode` should be set to `'restart'`? I remember I proposed switching to the charge density in [a comment]( https://github.com/aiidateam/aiida-quantumespresso/pull/722#issuecomment-923566597) on https://github.com/aiidateam/aiida-quantumespresso/pull/722,...

Yeah, I can see how for larger structures it can make a significant difference. > However this only works if QE did the save correctly (So it is important to...

If QE did a clean shutdown, I'm also fine with doing a full restart. @AndresOrtegaGuerrero I can quickly open a PR for this if you're not already doing so? >...

Thanks @sphuber, I see your point. But we already distinguish between `ERROR_OUT_OF_WALLTIME` (clean shutdown) and `ERROR_OUT_OF_WALLTIME_INTERRUPTED`, no? https://github.com/aiidateam/aiida-quantumespresso/blob/b517686df8cd33765ef12cbf430620ea8e94f137/src/aiida_quantumespresso/parsers/pw.py#L159-L162 I suppose it's safe to assume that in case `Maximum CPU time...

> It would be nice to include a check if "JOB DONE" is printed This is already done, and in case it is missing `ERROR_OUTPUT_STDOUT_INCOMPLETE` is added to the error...