Michael F. Herbst

Results 308 comments of Michael F. Herbst

> The implementations in Bravais might be suitable in that regard (e.g., in place of Box). Feel free to raise that aspect in `AtomsBase.jl`. Since AtomsBase is meant to be...

See the code in https://github.com/thchr/Brillouin.jl/blob/master/src/requires/plotlyjs_dispersion.jl

I agree. 1 sounds useful, 2 not so much.

About the dispatch: I think it's fair to only do this if the in-place version of the FFTs is used or if an appropriate kwarg is used.

Related to #9

Done in #722.

@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!

And here is the data: https://github.com/cp2k/cp2k/blob/master/data/NLCC_POTENTIALS Shouldn't be too hard to do.

Actually I think SnoopCompile will help quite a bit. Could also be super helpful for my new design in asedftk. I'm definitely going to take a look at that at...