Access to additional flags/override existing ones

[louisponet]

The idea is to allow expert users in "expert mode" access to specify additional flags or override already specified ones by the protocol.

One way this could be achieved is through some small editor-type field where the user can specify a Dict-like structure (either an actual python Dict, or yaml or json), which will then be merged with the default one defined by the protocol.

[csadorf]

I like this idea in principle. One thing to keep in mind is that we have to parse those dictionaries also on workflow load, which could pose a challenge.

[csadorf]

@mbercx Is this in principle possible?

[mbercx]

Sure, this is possible, since the get_builder_from_protocol() method accepts an overrides input argument. I'd suggest a YAML format, I also use this for defining my overrides since you can pass the Path directly to the overrides input.

It might be a bit challenging for a user to figure out the correct structure of this YAML. We could already provide a basic structure with some null values, that we can pop after loading the YAML file (and then pass is to the overrides input).

Not sure if this should be a priority for the next milestone though. I think integrating the PdosWorkChain and Dou's bandsplot widget is more valuable.