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PetMetz / pymls

Python implementation of the dislocation contrast factor calculation reported by Martinez-Garcia, Leoni, and Scardi
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Dislocation reference frame is non-orthogonal in lower symmetry structures #7

Open PetMetz opened 1 year ago

PetMetz commented 1 year ago

I believe the dislocation reference frame is meant to be an orthonormal basis, but is evaluates non-orthogonally for a hexagonal test case.

Test cases for non-orthogonal crystal systems also return members of the transformation matrix xi that at not normalized, perhaps indicating an issue with the way the Lattice class is computing distances (since the vectors are normalized by the .length method).

PetMetz commented 1 year ago

This seems to have been chased down to triclinic systems but need to check test coverage