Thomas Christensen

WIP: crawl and parse k-space connectivity data

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A good long while since I wrote this, but never wrapped it up: would be good to do so.

Smallest set of generators

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It would be cool, in principle, to be able to return a set of generators that have minimal cardinality (i.e., include fewest possible elements) - often, that gives the clearest...

Include `src/calc_bandreps.jl` and add tests

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Hi @AliGhorashiCMT, I tried to rebase #22 but there were just too many changes since we last looked at it - and the rebase was looking very scary, so in...

Centering argument for `generate` of non-primitive systems

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If we add a two-fold rotation 2₁₀₀ `= S"x,-y,-z"` to space group 148, we should get space group 166. Instead, `generate` overflows: ```jl julia> generate([spacegroup(148)..., S"x,-y,-z"] ERROR: OverflowError: The provided...

Abbreviated site symmetry groups in `bandreps`

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The site symmetry group labels are abbreviated in the 3D listings returned by `bandreps` (because they are abbreviated in Bilbao's BANDREP program). As an example, in e.g. space group 163,...

Just leaving as a breadcrumb in case I ever develop an interest in also having the Hall symbols for a space group: http://cci.lbl.gov/sginfo/hall_symbols.html

An alternative to relying on the irrep matrices from ISOTROPY would be to calculate irrep matrices ourselves from tabulated character tables. The ingredients necessary to do that are: - Machine...

Phase convention for LGIrrep

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This problem/uncertainty has existed for a very long time. There's already a good discussion of the issue in `src/types.jl`: https://github.com/thchr/Crystalline.jl/blob/0919b4a4fcf3a4f896faac2c2d1844f532638057/src/types.jl#L470-L495 The problem, I think, is becoming more urgent, since I...

Refresh LGIrrep .jld2 files

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I.e. run `build/write_littlegroup_irreps_from_ISOTROPY.jl` and save & commit new .jld2 files. Use the new ISOTROPY dataset, which includes the fix for space group 214 (and then remove the method `manually_fixed_lgir` in...

Ideally, that artifact would also be built (e.g. by parsing the ISOTROPY dataset and/or crawling relevant parts of BCD) and maintained in a repo separate from this one.