Commit b5f73fe
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Use the rounded
Previously, the `new_R` values were checked to be close to an
integer, but then the conversion to `int` happened directly via
`astype(int)` instead of using the rounded values.
This could lead to incorrect results - but it is not expected to
have been common, because the new unit cell in reduced coordinates
is an integer matrix.new_R values in change_unit_cell.1 parent 24c3d2b commit b5f73fe
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