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ulissigroup / amptorch

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
GNU General Public License v3.0
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Passing arguments as config data class #123

Open ajmedford opened 1 year ago

ajmedford commented 1 year ago

I think it would be very helpful if the config passed to AtomsTrainer used in many of the examples could be wrapped into a class (perhaps a dataclass). The structure of the class is basically already provided in https://amptorch.readthedocs.io/en/latest/usage.html but it is currently very easy to make a mistake or get lost amongst default values. This should also aid development going forwards.

ajmedford commented 1 year ago

@jparas-3 is currently working on this in another fork and will merge the changes once they are completed: https://github.com/jparas-3/amptorch/tree/config_dataclass