JuliaMolSim / DFTK.jl

Density-functional toolkit
https://docs.dftk.org
MIT License
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The kpoint symmetry and band plotting cleanup issue #533

Open mfherbst opened 2 years ago

mfherbst commented 2 years ago

Some points to cleanup left after #496 is merged

Quick n' easy

Cleanup

Consistency

jaemolihm commented 2 years ago

Hi, I'm planning to make a PR to Brillouin.jl for a function that gives k path for arbitrary lattice vectors (https://github.com/thchr/Brillouin.jl/issues/13#issuecomment-968625017) in a few days. After that, one can make high_symmetry_kpath in DFTK much simpler. Independently, I have a working branch that cleans up the kpath routines, e.g. deleting kpoint duplication. If nobody is working on these, I can pick it up and make a PR (after making a PR to Brillouin.jl).

mfherbst commented 2 years ago

@jaemolihm Yes that would be highly appreciated! Noone is working on these at the moment. Thanks for your work on this (truly annoying) aspects of solid-state modelling!