Fix total charge #38
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Fix total charge #38
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This PR supersedes #37, implementing the fix in a way that doesn't break the API and works with both the sander and OpenMM interfaces. The user can now specify the charge of the QM region using the
qm_chargekwarg via the constructor of an EMLE model, or via the forward method at runtime. Within the forward method the non-default value will be used, meaning that the user can set once via the constructor and leave the forward kwarg unset (OpenMM interface) or leave the constructor value unset and use the forward method kwarg at runtime (sander interface). I've also reworked the code to make it compatible with TorchScript, i.e. adding type hints to the forward methods so that it knowsqm_chargeis anint.