Open mfherbst opened 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).
@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!
Some points to cleanup left after #496 is merged
Quick n' easy
pymatgen
installation (also from the docs) (#534)high_symmetry_kpath
does not use atomic units (#536)plot_bandstructure
does not use atomic units consistently (#536)plot_bandstructure
interface is quirky for linear Hamiltonians (#536)Cleanup
Spglib
and retire direct use ofspglib_jll
(#876)spglib_standardize_cell
andget_spglib_lattice
(#568)Brillouin.jl
inhigh_symmetry_kpath
also for 1D and 2D lattices (#555)Brillouin.jl
for BZ plots or band structure plots (see also #503)Consistency