Generating bicrystals using CSL for bounding box

[stefanbringuier]

I'm curious to know if being able to create bicrystals by generating the coincident site lattice boundaries for simulation cell with PBC would be within the scope of AtomsBase.jl. This capability is missing in ASE build module and would be a nice feature in AtomsBase.jl in my opinion. I can start implementing it for an orthorhombic pbc simulation cell if this is the right home for it.

[rkurchin]

Hi @stefanbringuier, thanks for your interest! Would be very cool to have something in Julia that ASE doesn't have 😈

Our general vision is that other packages would depend on AtomsBase. The goal is for this package to stay very lightweight and provide a minimal set of functions that allow easy "translation" between different structure representations. So my suggestion if you want to build this would be to make a new package that depends on AtomsBase, perhaps utilizing another existing tool that uses the AtomsBase interface such as Xtals.jl, and build the functionality there.

Related: one thing we should probably start doing also (I'll start a PR for this) is add a list to the readme and docs of packages that are using AtomsBase!

[stefanbringuier]

@rkurchin thanks for the clarification and advice on possible paths forward; much appreciated!