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WIP: crawl and parse k-space connectivity data #49

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Commits on Dec 18, 2023

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  2. WIP: BandGraphs work

    thchr committed Dec 18, 2023
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  3. progress on BandGraphs; working as a separate module

    - graph plotting via extension system
    thchr committed Dec 18, 2023
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Commits on Dec 22, 2023

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Commits on Jan 12, 2024

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Commits on Mar 18, 2024

  1. aggregate updates to BandGraphs implementation; mostly groundwork but…

    … some physics and preliminary results also
    thchr committed Mar 18, 2024
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  2. use a proper prime unicode character for BandRep sitesym irrep labels…

    … (to be consistent with `mulliken`)
    thchr committed Mar 18, 2024
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Commits on Apr 11, 2024

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  2. nits

    thchr committed Apr 11, 2024
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  5. add conjugacy_relations

    - returns the set of possible transformations between sub or supergraphs, exploring all possible paths through the conjugacy classes and sub/supergraph structure
    thchr committed Apr 11, 2024
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  6. add a note about testing BandRep site-symmetry group labels; should…

    … probably be an issue
    thchr committed Apr 11, 2024
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Commits on Apr 12, 2024

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  2. fix doctest syntax

    thchr committed Apr 12, 2024
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  3. more fixes to broken doctest

    thchr committed Apr 12, 2024
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  4. add careful subgroup checks to the weyl identification scheme, to exp…

    …loit subgroup relations
    
    - this does quite an involved set of checks to carefully understand how a given irrep may be subduced into irreps of a subgroup; the tricky thing is to keep in mind that the subduction might involve a basis change (of the k-point, the little group operations; it may even impact the irreps of nonsymmorphic cases)
    
    - eventually, much of this should be factored out into separate methods since it is not specific to Weyl points
    
    - also adds some graph construction to visualize the relationships between base
    thchr committed Apr 12, 2024
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Commits on Oct 18, 2024

  1. comment-nit

    thchr committed Oct 18, 2024
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  2. fix typo for Y LGIrreps of plane group 7

    - bad copy-paste typo in `build/setup_2d_littlegroup_irreps_nonzymmorph.jl` that meant we had never actually recorded the Y-irreps of plane group 7 (p2mg)
    - update the irrep data for plane groups to fix this
    - update our calculated `BandRepSet`s for plane group 7 as well
    - fortunately, this omission does not change what is inferred about the possible symmetry-detectable topology in plane group 7: e.g., there are still no fragile phases detectable after the correction.
    thchr committed Oct 18, 2024
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  3. bump version to v0.5.2

    thchr committed Oct 18, 2024
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  5. make the free parameter of Δ in plane group 12 "u" rather than "v" fo…

    …r consistency with other plane group irreps
    thchr committed Oct 18, 2024
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  7. fix small typo in littlegroup

    thchr committed Oct 18, 2024
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  9. more fixes to broken doctest

    thchr committed Oct 18, 2024
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  10. allow KVec and RVec to feature basic use of multiplication signs …

    …before free variables
    
    - this is in order to parse formats from Bilbao more correctly in general
    thchr committed Oct 18, 2024
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  11. update crawled 3D ½k-space connectivity data: `connectionsd(-tr).jld2…

    …` and `subductionsd(-tr).jld2`
    
    - this fixes issues for space groups 143, 147, 149, 150, 156, 157, 162, 164, 168, 174, 175, 177, 183, 187, 189, 191 where the parsed `KVec` was previously wrong (because Bilbao included a multiplication `*` sign in their **k**-vector listings for these groups, which we didn't parse correctly; we do now, cf. 03a9e315304c44085d508f4ddbc06913d4cd3954).
    
    - additionally, it seems that Bilbao has been updated to include several (for some ~151 groups in TR-invariant cases, e.g.,) additional monodromy-related points in their k-connectivity listings of nonsymmorphic groups; we now included these as well.
    thchr committed Oct 18, 2024
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  12. merge _can_intersect and is_compatible to is_compatible and ret…

    …urn info about _how_ they are compatible
    
    - also make a bit more general
    thchr committed Oct 18, 2024
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  14. correct parsing & ensure roundtrippability of KVec and RVec for f…

    …ractions in free part
    thchr committed Oct 18, 2024
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  15. move is_compatible to /src/compability.jl and rename it `can_inte…

    …rsect`
    
    - also various improvements to generality and type-stability; can now be used whole-sale.
    thchr committed Oct 18, 2024
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  17. add IrrepCollection type to improve treatment (e.g., show) of col…

    …lections of `AbstractIrrep`s
    
    - also improve associated `show` methods
    thchr committed Oct 18, 2024
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  18. update README.md

    thchr committed Oct 18, 2024
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  19. add an in-place realify! method working on AbstractDicts to simpl…

    …ify "adding" time-reversal to a dict of `LGIrrep`s
    
    - export `realify!` as well
    thchr committed Oct 18, 2024
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  20. fix a typo-bug in arithmetic (+ & -) between AbstractVectors an…

    …d `AbstractVec`s
    thchr committed Oct 18, 2024
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  21. implement (unexported) remap_lgirreps_to_point_in_kstar, which give…

    …s the computes the set of `LGIrrep`s associated with a point in the star of an input set of `LGIrrep`s
    
    - TODO: tests and docstring; only used in BandGraphs atm
    thchr committed Oct 18, 2024
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  23. aggregate commit to BandGraphs utility: myriad changes, fixes, impr…

    …ovements, and new functionality
    thchr committed Oct 18, 2024
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  25. fixes after merge

    - fixes a few real bugs from merge, but mainly avoids a set of pointless differences with master branch
    thchr committed Oct 18, 2024
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  26. nit to nit

    thchr committed Oct 18, 2024
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  27. use the new SymmetryVector from Crystalline instead of old `SymVect…

    …or` from BandGraphs
    thchr committed Oct 18, 2024
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Commits on Nov 14, 2024

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  2. add fast-path checks for subset-sum checks

    - speeds up `solve_subset_sum_variant` dramatically for most cases
    - also improve how `Model` is instantiated, to save time on this
    thchr committed Nov 14, 2024
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  3. improve type-stability of loading subduction tables in __init__ & f…

    …ix two issues with BCS band-paths data
    
    - we now load a list of corrections into the tabulated band-paths data
      (corrections stored in `src/subduction-table-corrections.jl`)
    thchr committed Nov 14, 2024
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  4. BIG chunk of updates

    - this commits a large number of updates to the BandGraphs code; many aspects have received corrections, very aggressive performance optimizations (e.g., work-arrays), as well as algorithmic improvements (e.g., checks of articulation point), and many changes to the types
    - we also now do a much more general job of splitting degeneracies: in particular, we now allow splitting of degeneracies connected to non-nondegenerate nonmaximal irreps; this required multiset permutations.
    - the main point of entry at the moment is in `test/scan-separable-irreps.jl`
    thchr committed Nov 14, 2024
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  5. a nit to Crystalline's test/calc_bandreps.jl: special casing no lon…

    …ger needed (#59 has been resolved earlier)
    thchr committed Nov 14, 2024
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