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fixed #633 due to weird combination of boundary lookups
The problem of close arose when the searched sphere was just crossing a border of the unit-cell (or supercell). In those cases could the translated to unit-cell indices miss a neighbour. The fix was rather simple; once the atoms closests has been found, only loop over those in the primary unit-cell. There are many other small changes here, but they are more cosmetic and should provide more stability when using orbital distances very close to atomic coordinates. Signed-off-by: Nick Papior <[email protected]>
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