NL only work up to cell_size + cut_off. This PR adds coordinate wrapping to fix this. Coords are wrapped before being given to the neighbour lists and then the cell shift vector is modified (to take account of the wrapping) so that the original coordinates can still be used and any downstream distance computation remains valid with the original coordinates.
PR to fix PBC neighbourlists:
NL only work up to cell_size + cut_off. This PR adds coordinate wrapping to fix this. Coords are wrapped before being given to the neighbour lists and then the cell shift vector is modified (to take account of the wrapping) so that the original coordinates can still be used and any downstream distance computation remains valid with the original coordinates.