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kjappelbaum / moffragmentor

Split a MOF into its building blocks.
https://moffragmentor.readthedocs.io/en/latest/
MIT License
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fix net for small unit cells #153

Open kjappelbaum opened 2 years ago

kjappelbaum commented 2 years ago

e.g. (0, y, z) should also then have bond to the image (1, y, z)

kjappelbaum commented 2 years ago

i think the general issue is the following: If a branching index is not in the unit cell, we do not count it. In principle, we would need to also investigate the periodic images of branching indices for small cells.