Package request: atomistica

[tdaff]

https://github.com/Atomistica/atomistica

[tdaff]

@jameskermode Thanks for adding this. I've not used Atomisitca at all, but would there be any benefit to adding the LAMMPS interface too?

[jameskermode]

Sorry for slow response - yes, would be good to have both LAMMPS and ASE bindings.

[tdaff]

Hmm.

Atomistica and QUIP both use the same MPI_Context.f90 module and I'm not able to link both to LAMMPS at the same time as it is complaining about multiple definitions of all the functions in that module. Has anyone managed to compile LAMMPS linked with both libraries? @pastewka @jameskermode

[pastewka]

I have run into the same problem. A small part of libAtoms is used by Atomistica and this leads to clashes. The simplest solution would be to rename the modules in Atomistica. The clean solution would be to use the same MPI_Context etc. in both, but I don't see how that can be done without a lot of manual work from whoever compiles the code.

Will implement the first option.