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FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry
https://opencatalystproject.org/
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OCPCalculator to FAIRChemCalculator #722

Open HabibOmar opened 1 month ago

HabibOmar commented 1 month ago

Changed all occurrences of OCPCalculator to FAIRChemCalculator.

HabibOmar commented 2 weeks ago

Hi @lbluque,

I have addressed the requested changes and resolved the conversation. Please review the updates when you have a chance and let me know if there is something else that needs to be changed.

Thank you!

mshuaibii commented 17 hours ago

Hi @HabibOmar

Thanks for this. It would be nice to add backwards compatibility for OCPCalculator. Something like this is what I had in mind - we did this when we renamed all our dataset classes. This should also help resolve the failing tests.

https://github.com/FAIR-Chem/fairchem/blob/5743a593a3e6d1c806d3008f4405495b1064c591/src/fairchem/core/datasets/lmdb_dataset.py#L227-L234

We can deprecate this in a future release once more people are familiar with the transition.

Also - FAIRChemCalculator is quite verbose and I'm open to alternatives :)