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current Net implementation does not work if branching index is used via multiple images #106

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kjappelbaum opened this issue Jul 27, 2022 · 3 comments

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@kjappelbaum
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reason for why #100 is not resolved

@kjappelbaum
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the issue is that i currently do this via a dict that is indexed with the site index

@kjappelbaum
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the issue is that i no longer remember in what cases we needed already

     self.mapping_from_original_indices = defaultdict(list)
        for ori_index, index in zip(self._original_indices, range(len(molecule))):
            self.mapping_from_original_indices[ori_index].append(index)

@kjappelbaum
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while this is now fixed, it makes issues in the net construction, where we currently have a similar assumption

@kjappelbaum kjappelbaum changed the title current wrap_molecule implementation does not work if one atom is bound to two images of the same sites current Net implementation does not work if branching index is used via multiple images Jul 27, 2022
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