Marnik Bercx

> Indeed, otherwise say there is a recoverable error (e.g. Cholesky), the stdout incomplete error would be exposed, hence making it unrecoverable. This of course depends on how the `PwParser`...

@sphuber: @t-reents and I have been working on getting the tests to pass in: https://github.com/mbercx/aiida-quantumespresso/tree/fix/353/pw-parser-xml-only Note that in https://github.com/mbercx/aiida-quantumespresso/commit/45b9183d4402e117b846e516dc9b49394cacf58a we decided that for the interrupted runs, we accept that we...

Thanks for reporting @cpignedoli, and sorry for the slow response. @AndresOrtegaGuerrero and I just merged https://github.com/aiidateam/aiida-quantumespresso/pull/907, which addresses points 2 & 3 of your request I believe. Regarding `ibrav`: although...

Thanks @mkotiuga! I'll try to fix this asap.

I think @ramirezfranciscof also ran into this limitation, or something similar? Could be related to https://github.com/aiidateam/aiida-quantumespresso/pull/656, but I still have to look at the specifics.

@sphuber some initial notes/questions/decisions: 1. Regarding the meta-convergence: * In #705, I forgot to describe one of the most important reasons to more away from using the volume for the...

Thanks @unkcpz! Just for some context: what is the goal here? To run full integration tests via a docker setup?

For the validation of the `settings`/`parameters`, we should also decide on https://github.com/aiidateam/aiida-quantumespresso/issues/121. I am tentatively in favor of enforcing capitalization of the top-level keys, with lowercase second-level keys for the...

Yeah, fair point. The issue here lies in the `PwBaseWorkChain` simply taking the outputs of the final calculation. We can definitely do something similar to what @mkotiuga and I set...

> I wouldn't call this is a "bug" though. It is simply a design decision. I can understand the intuition that one might expect the complete trajectory in this case,...