Sebastiaan Huber

> Another possibility would be to specify the `walltime` parameter in the cp2k input slightly smaller then it is set in the batch file. If CP2K provides this functionality, I...

> Would this also mean that if I'm going to kill a process the base workchain could possibly react to it by first trying to write an `EXIT` file to...

I am all for more validation, all though we cannot guarantee nor should we advertise that we do everything. But already catching common errors would be useful. Using the XML...

Do you mean the structure that the `BaseRestartWorkChain` now expects, if you decide to use that or just in general? We might actually have to change the output parameters structure...

Currently it will always contain at least two keys (unless there was a real exception during or before parsing) `warnings` and `parser_warnings`. I never wrote the `PwParser` so to be...

This is indeed related to #6 but that would only be part of the problem. We would still do well to discuss with prominent plugin developers on a unified input...

@mbercx we had already actually discussed this and @bosonie has been running the EOS workchains for an AFM FCC Fe structure. Last time we spoke he didn't have all the...

My two cents: 1) I wouldn't add `tetrahedron` as one of the enum values for `SmearingType` as it quite literally means "no smearing", so that should simply be `SmearinType.NONE`. We...

Thanks for the input @d-wortmann . I definitely see your point, it is clear that what we are trying to add is not trivial at all. If I understand you...

> Also, is that really correct to use mpirun inside an sbatch script (rather than srun)? I am not a 100% that when running with SLURM you *have* to run...