Change default VoronoiNN cutoff #1289
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Summary
Change default cutoff of
VoronoiNNfrom 10.0 to 13.0. This fixes #1281 for all 85,000 materials currently in the materials project database.I have also changed the way the max_cutoff is calculated. Previously, the max cutoff was incorrect for cells with angles not equal to 90 deg (e.g. for the example in #1281). The max cutoff is now set to the largest of the 4 cell diagonals. I'm not confident that my implementation is the cleanest way to do this but it works.
Lastly, I moved the
self._extract_cell_info()call to within the try-catch block, as I found that just increasing the cutoff fixed this error in most cases (maybe all cases). Just to be sure, I altered the error handling to make sure the right error message is thrown.