Add validation for orientations when calculating bond order diagrams#1444
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josephburkhart wants to merge 4 commits into
Open
Add validation for orientations when calculating bond order diagrams#1444josephburkhart wants to merge 4 commits into
josephburkhart wants to merge 4 commits into
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Description
The non-default modes for bond order diagram calculation are no longer supported when the user does not explicitly provide particle orientations.
Motivation and Context
Previously, the lack of validation on provided orientations produced unexpected behavior when
modewas not "bod", which led to confusion among users even though the documentation implies that orientations should be given for other modes. This PR resolves #1201 .How Has This Been Tested?
All of the existing tests provide orientations, so this change should not affect test behvaior.
Checklist: