Marnik Bercx

A caveat to using `restart_mode = 'restart'` is in case e.g. the number of bands has been changed. Then trying to load the wave functions will fail: ``` The initial...

Thanks @MackeEric! > I also found that startingpot = 'file' and startingwfc = 'file' are basically equivalent to setting restart_mode = 'restart'. One difference I realised while doing some more...

Thanks for the comment @bastonero! I indeed think a possible path forward could be keeping track of a `restart_folder` instead of a `restart_calc` and updating the logic where needed to...

Notes from meeting with @ramirezfranciscof, @timrov, @MackeEric and @bastonero: * We should consider only copying _some_ files when restarting from a calculation. This should be fixable at the plugin level,...

@pietrodelugas could you explain what this error means exactly? Since "it should never happen", should we return an exit code that indicates the calculation failed here?

Thanks @lin-cp! As discussed, I also have some changes for the `matdyn.x` code in a branch, so I'll have a look at how to integrate these. Just to be clear:...

Thanks for the report @t-reents! This does seem to be the result of a bit of rushed refactoring when we were planning to quickly use this work chain for a...

Hi @ltalirz. Yes, the forces are currently still parsed from the `stdout`. Seems like a good time to switch to parsing them from the XML indeed. The current parsing is...

The tutorial will be run on the Azure resources, but for the initial testing you can just set up your own v2.0 environment? I don't think the AiiDAlab deployment is...

Congrats on raising your first issue, @t-reents! 🎉 😄 My first thought, that I also mentioned in our chat, is that this might be a use case for increased flexibility...