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csadorf avatar csadorf commented on June 30, 2024

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.

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csadorf avatar csadorf commented on June 30, 2024

@mbercx Is this in principle possible?

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mbercx avatar mbercx commented on June 30, 2024

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.

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