Marnik Bercx

@ramirezfranciscof we'll discuss how to execute this once you have a better idea of the content for the "Running calculations" section.

👀 _typing in terminal..._ Neat! I did not know this command existed. 😅 @CasperWA maybe add it to the data section, e.g. after they do the import?

Hmm, I'm not 100% sure if raising is necessary, but at least a warning can't hurt? There is nothing "wrong" with specifying both, but would be good if the user...

Sure, sounds reasonable! 👍 We also added a similar feature for the `PdosWorkChain`. Basically, we'd make the `scf` input optional and add a validator that either the `scf` input or...

@sphuber will add a test once we agree on the implementation! @Sokseiha I already manually tried to parse the output files you sent me, but perhaps you can try to...

@sphuber have added some more explanation regarding the `fixed_coords` numpy magic and moved some checks into a validator instead of raising errors during the preparation for submission. Note that since...

> Pre-approving but if possible would still be good to verify this works in real example with @Sokseiha I'm still testing + adding tests! And actually found some bugs, so...

There, now she's ready for another review. I've added tests for both the input file generation and the parsing (`relax` and vc-relax`).

Thanks @ltalirz, and sorry for missing this suggestion. `fixed` actually also causes problems when trying to run spin-polarised calculations (see [this comment](https://github.com/aiidalab/aiidalab-qe/issues/245#issuecomment-1210624718)), so I will adapt the protocol method to...

I can definitely update the protocol to at least give a calculation that doesn't fail when the user wants to run a spin-polarised calculation for an insulator, which is the...