Fix/noncubic diffraction #943
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vyasr
reviewed
Apr 14, 2022
Co-authored-by: Vyas Ramasubramani <[email protected]>
bdice
approved these changes
Apr 15, 2022
vyasr
reviewed
Apr 19, 2022
| @@ -329,6 +329,7 @@ Tommy Waltmann | |||
| * Remove CI build configurations from CircleCI which were already covered by CIBuildWheel. | |||
| * Change property names in ``StaticStructureFactorDebye`` class. | |||
| * Reformat static structure factor tests. | |||
| * ``DiffractionPattern`` now raises an error when used with non-cubic boxes. | |||
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It's sort of odd that the names here are not fully qualified like the ones in the Changelog, but I guess that's following the existing pattern so no worries.
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Description
This PR disables the diffraction calculation for noncubic boxes
Motivation and Context
The diffraction calculation doesn't give correct results if the box is not a cube, and we don't want users getting incorrect results and not realizing it. This is discussed on #940 and is a change that is overdue.
How Has This Been Tested?
Tests have been added which assert that the proper exception is raised.
Types of changes
Checklist: