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Right now, wignerseitz will iterate to give points in a cartesian basis (but embeds the underlying basis) but irrfbz_path iterates to return points in the lattice basis (and doesn't embed the underlying basis - but can be converted via cartesianize!).
We should make these two consistent. Since the core utility for other applications will be irrfbz_path, and since they - I guess - would be more likely to want elements in a lattice basis, I guess it makes more sense to have everything in the lattice basis by default, and make it more ergonomic to convert to a cartesian basis (by referencing an embedded basis).
The downside to embedding the basis e.g. in a KPath is that we then need to be able to go between conventional and primitive basis vectors - which means either depending on Crystalline or vendoring parts of it.
The text was updated successfully, but these errors were encountered:
Right now,
wignerseitz
will iterate to give points in a cartesian basis (but embeds the underlying basis) butirrfbz_path
iterates to return points in the lattice basis (and doesn't embed the underlying basis - but can be converted viacartesianize!
).We should make these two consistent. Since the core utility for other applications will be
irrfbz_path
, and since they - I guess - would be more likely to want elements in a lattice basis, I guess it makes more sense to have everything in the lattice basis by default, and make it more ergonomic to convert to a cartesian basis (by referencing an embedded basis).The downside to embedding the basis e.g. in a
KPath
is that we then need to be able to go between conventional and primitive basis vectors - which means either depending on Crystalline or vendoring parts of it.The text was updated successfully, but these errors were encountered: