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Draft towards a general pair potential class #43
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* rm not implemented errors * add metaclass to estimator and transformer
Because we want to allow people to transfert their NumpyModule to a TorchModule so they can get access to TorchScript (see issue #42) we need to change the way how we do the inheritance. Before it was Module (reference to torch.nn.Module or our BaseModule) --> CustomModule (e.g. Ridge) But that means when loading the library there is just one class CustomModule that even inherits from torch.nn.Module or BaseModule depending if torch is available on the machine. With one inheritance, it is hard switch between the classes. Changing the base class is very hacky, so this is not a good approach. There we create both classes when torch is present (note BaseModule wase renamed to NumpyModule) def factory_custom_module(base): class _CustomModule(base): ... # change name ... return _CustomModule CustomNumpyModule = factory_custom_module(NumpyModule) CustomTorchModule = factory_custom_module(torch.nn.Module) if HAS_TORCH: CustomModule = CustomTorchModule else: CustomModule = CustomNumpyModule
* also added example and model file to run example
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Got to work with i-pi, but it is super hacky code |
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This is the next iteration of a class that can interface with MD codes with the feedback from PR #10
The corresponding i-pi driver is implemented here. I decided to move the code logic of the driver here, so one does not switch between repo's to understand the concept
Here is the corresponding branch in i-pi agoscinski/i-pi#2 which should work in the future.
It is still not functional. But I think it's enough to have another discussion in which direction this should go.
I did not had time to include an option to save the pickle model together with the
script.pyfile in a zip in PR #41 like TorchScript does itequisolve/src/equisolve/module.py
Line 147 in 8385523
The idea is to store the
script.pywhich contains the model definition and themodel.picklein a zip, then run thescript.pyto get the models definition to then be able to load themodel.picklefile.📚 Documentation preview 📚: https://equisolve--43.org.readthedocs.build/en/43/