CE Slab signature
I think the CESlab
signature needs a bit of rework. It currently forces the user to use the ase.build.surface
function, which is not the only possible option - in fact I believe it's a little restrictive. One could for instance instead use the premade fcc100
etc. functions, which would be a lot more intuitive.
I realise you can just circumvent this issue by skipping the CESlab
function all-together, as it's just building the slab for you from a bulk cell (or symbol), but then it seems a little redundant.
I guess this also relates to how we suggest people use CLEASE: One option is also to stop trying to build the primitive cell for you, and just say "buildprimitive cell, and throw it in a settings class, and we just assume that whatever atoms you pass in is primitive".
Thoughts?