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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)
while this is now fixed, it makes issues in the net construction, where we currently have a similar assumption
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
reason for why #100 is not resolved
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