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Add support for fractional bond orders #222
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I've added a few PRs adding support for bond information to a few more file formats, just to get a better feel of what is needed, see #248 and #250. There are a few different things needed by various formats. Splitting up the current
The usual validation mechanisms can impose consistent sizes of these arrays and a read-only In the long run, we can add machinery to deduce a decent bondorders vector from the bondtypes (and vice versa), but that is a secondary concern. (This would make more sense after addressing #191.) Just getting the right attributes in place should be done first because it affects API and blocks a 1.0 release. |
At the moment, bond orders are force to be integer because they are stored in the same array containing the atomic indices. This can be fixed easily with a structured data type:
np.dtype("int, int, float")
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