include and export calc_bandreps (supersedes and closes #37)
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…ttps://doi.org/10.1103/PhysRevB.97.035139 - still WIP, because we still have 15 (down from 30) test failures in the "3D: Checking Wyckoff Position Sets" testset
fixups to imports in `calc_bandreps.jl`
…ut not returning only elementary EBRs to `calc_bandrep` docstring
… the point group that is "more natural" (i.e., is not merely isomorphic, but is just a similarity transform away) - also refactor some of the logic of this function into subfunctions and fast-paths that can be reused. - two "novelties" were added to the implementation: (1) we now sort operations not just by order, but also by rotation sense - the latter is not fully unique (one could do an inversion of the coordinate system to swap sense) but still often helps in finding a more natural match. (2) when possible, we now try to find a similarity transform between groups so we can check for equality of operations under this transform; that helps often (and e.g., let's us find -4m2 rather than -42m as the "more natural" parent point group) - add tests of `isomorphic_parent_pointgroup` by comparing to the site symmetry group labels from EBR listings on Bilbao
thchr
changed the title
calc_bandreps properly (supersedes and closes #37)calc_bandreps (supersedes and closes #37)
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The conflicts & git issues with #37 were a mess again, so I've factored out the relevants bits to this new branch. Hopefully, that should make the changes clearer again.
Should be good to go once if CI is green.