Marnik Bercx

Thanks for the comments, @sphuber! This is exactly why I still left the PR as a WIP, to discuss how to properly structure the docs. 👍 📚 I completely agree...

I like the idea in principle, but some of the setup (e.g. `work_dir`) should be specified by the user, no? Also: some users might have a local code they want...

> This is not defined at the computer level, so I don't see the issue here? Wouldn't one typically want to specify the `mpirun_command` in the computer setup? To be...

Another alternative would be to have a `--setup-localhost` option for the `verdi setup` and `verdi quicksetup` commands. @ltalirz which of these suggestions do you think is best? If we agree...

Hi @bastonero! Thanks for the feedback. It's definitely fair that some of the current tutorials are still very `aiida-quantumespresso`-centric, and we maybe should move parts of it to the documentation...

> Do you think this could be an improvement? For sure! I'd show that feature in the tutorials. Looking at an empty `builder` of the `PwBandsWorkChain`: ``` In [1]: from...

@bastonero not at all! I'm going to reopen with the following actionable points: In the section on [submitting the work chain](https://aiida-tutorials.readthedocs.io/en/latest/sections/running_processes/workflows.html#submitting-a-work-chain): - [ ] explicitly mention that returning the `builder`...

Thanks for raising the issue @AndresOrtegaGuerrero! Note that in case the electronic convergence fails, the `PwBaseWorkChain` reduces the `mixing_beta` : https://github.com/aiidateam/aiida-quantumespresso/blob/5d4a7d9405b757e2ecf65a72c1ee92aa2fb36a39/src/aiida_quantumespresso/workflows/pw/base.py#L559-L576 However, we have already discussed in the past that:...

> But definitively to not do 4 times a restart that will end up in failure. Yeah, I've also done some tests for this. It's rare that it suddenly works...

Nice, thanks @bastonero! Once I get to my computer I'll check for the MC3D runs, that should give us some more statistics ^^