atomate2 Documentation on AseMaker

I was wondering if we should add a more complex AseMaker example, e.g. for another DFT code, to our documentation.

@esoteric-ephemera do you by chance already have such an example

Jul 05 '25 13:07 JaGeo

I don't right now, but I'd be happy to put together one for Quantum Espresso!

Jul 09 '25 23:07 esoteric-ephemera

I would like to add that the inheritance we are currently using as part of the ASEMaker is quite complex. I even have trouble now quickly finding where to implement specific changes.

Sep 26 '25 05:09 JaGeo

Anything in particular that I can try to clarify?

Sep 26 '25 22:09 esoteric-ephemera

I think it would be important that one quickly finds:

where to add a new ml model
where data is processed from ase to the document model and where unit conversions are happening

I am not sure how to clarify this in the best way. Due to the multiple layers of document models for forcefields and ase, it takes a bit of time to find this.

Sep 27 '25 06:09 JaGeo