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Mapping constraints features #24

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bpuchala opened this issue Mar 21, 2024 · 1 comment
Open

Mapping constraints features #24

bpuchala opened this issue Mar 21, 2024 · 1 comment

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@bpuchala
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  • Fix transformation_matrix_to_super (usually to identity)
    • Goal is to create the mapping with least rotation, which is most natural to think about
  • Allow skipping re-orientations
  • Prefer mappings that create a particular sorting of strains (i.e. prefer e3 strains)
  • Fix some atoms to have no displacements

Most cases we'll want the default to be no re-orientations.
@bpuchala
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  • Slab mapping example

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@bpuchala