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`ElasticMaker` shouldn't use submaker as default factory by design

Open chiang-yuan opened this issue 1 year ago • 3 comments

ElasticMaker shouldn't use submaker as default factory otherwise chgnet will be required to be installed as dependency

https://github.com/materialsproject/atomate2/blob/313f8098d58e3afcebd89a840aa489050afe2477/src/atomate2/forcefields/flows/elastic.py#L62-L70

chiang-yuan avatar May 12 '24 23:05 chiang-yuan

So currently, this doesn't actually require CHGNet to be installed I don't think. I.e., you can import this and overwrite those makers to get a MACE or M3GNet elastic constant workflow. However, it could make sense to create several versions of the workflow, one for each universal force field?

One thing I realised looking at this is that we can remove the prev_calc_dir_argname function from the BaseElasticMaker and subclasses since this has now been standardised across all codes.

utf avatar May 13 '24 08:05 utf

So currently, this doesn't actually require CHGNet to be installed I don't think. I.e., you can import this and overwrite those makers to get a MACE or M3GNet elastic constant workflow. However, it could make sense to create several versions of the workflow, one for each universal force field?

One thing I realised looking at this is that we can remove the prev_calc_dir_argname function from the BaseElasticMaker and subclasses since this has now been standardised across all codes.

@utf also in the Abinit workflows?

JaGeo avatar May 13 '24 11:05 JaGeo

Yes @utf you are definitely right - one could always replace default factory with the relaxmaker they like to use. However, I think this design is a bit counterintuitive and one might just want to set the forcefield calculator name and the code switch the input generator accordingly like what we did for MDMaker

Not a serious issue so maybe I shouldn't call it bug at the first place (I think it is the template..)

chiang-yuan avatar May 15 '24 22:05 chiang-yuan