Michael F. Herbst
Michael F. Herbst
I agree with @rkurchin and @jgreener64. I suppose we close this for now and revisit once we move towards setters.
I think the issue is that in external/spglib.jl:35 we make a. AtomsBase system and this should drop the pseudo identifier. Look at the function atomic_system(::Model) in external/atomsbase.jl. There the issue...
Cool! Thanks for the contribution @BauerMarco. Indeed, quite a bit of code. Some looks like duplications that can be avoided. I have to admit that I lack the time to...
I'm also wondering whether we should start thinking towards 1.0.0 actually. That requires some thought because of the implied stabilisation of interfaces (we should not have breaking changes in the...
No worries, happens. I'll trust you to fix it ;)
Awesome :+1:
Of course tests need to work and all, but I wonder if a good first aim is to just get the things already implemented merged into master and release a...
> The tests are horrible to implement... ensuring highly converged eigenvectors is difficult Can't you lower to tolerance or introduce perturbations in the molecule / orbitals to ensure they are...
> You mean the convergence tolerance/atol for asserts? Yes. It's not amazing, but it will at least catch forgotten factors of two or switched signs.
Super cool! I'll review this weekend. How do we compare speed-wise to alternative ADC(3) gradient implementations?