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Passing arguments as config data class #123

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ajmedford opened this issue Jun 5, 2023 · 1 comment
Open

Passing arguments as config data class #123

ajmedford opened this issue Jun 5, 2023 · 1 comment

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@ajmedford
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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
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@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

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