✨ BandsOutput: parse .dat.gnu for cumulative k-path distances#152
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The `.gnu` file written by bands.x is the natural source for the x-axis of a
band-structure plot: cumulative k-path distance per k-point. Without parsing it,
users have to construct that distance manually from `k_points`, which is tedious
and error-prone — especially when the path contains discontinuities, which need
to be handled explicitly to avoid distorting the x-axis.
`BandsGnuParser` reads the gnuplot file as `nbnd` blank-separated blocks of
`(k_path_distance, eigenvalue)` rows and exposes `k_path_distances`,
`eigenvalues`, `nbnd`, and `nks`. `_BandsMapping` adds a new `k_path_distances`
field sourced exclusively from `gnu`, and routes `eigenvalues`,
`number_of_bands`, and `number_of_kpoints` through `Coalesce("dat.…", "gnu.…")`
so users who only have the `.gnu` file can still resolve eigenvalues.
`BandsOutput.from_dir` locates `*.dat.gnu` (filtering it out of the bare-`.dat`
glob alongside `.dat.rap`); `from_files` accepts a new `gnu=` keyword.
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The
.gnufile written by bands.x is the natural source for the x-axis of a band-structure plot: cumulative k-path distance per k-point. Without parsing it, users have to construct that distance manually fromk_points, which is tedious and error-prone — especially when the path contains discontinuities, which need to be handled explicitly to avoid distorting the x-axis.BandsGnuParserreads the gnuplot file asnbndblank-separated blocks of(k_path_distance, eigenvalue)rows and exposesk_path_distances,eigenvalues,nbnd, andnks._BandsMappingadds a newk_path_distancesfield sourced exclusively fromgnu, and routeseigenvalues,number_of_bands, andnumber_of_kpointsthroughCoalesce("dat.…", "gnu.…")so users who only have the.gnufile can still resolve eigenvalues.BandsOutput.from_dirlocates*.dat.gnu(filtering it out of the bare-.datglob alongside.dat.rap);from_filesaccepts a newgnu=keyword.