James Kermode

There's an experimental implementation of an AtomsBase interface for ExtXYZ.jl here: https://github.com/libAtoms/ExtXYZ.jl/blob/AtomsBase/src/atoms.jl It includes a "fast and flexible" Atoms structure based on @cortner's suggestion from `ACE.State`, which is parameterised by...

Happy to do that. Any good name suggestions?

Yes, ok for me to close

Both of these should be solvable. Satisfying dependencies just required compiling modules in the right order, while linking to external libraries is best done by adding linker options (e.g. of...

I've also mainly used Make for multi-language projects, but Meson is a more modern approach and has some nice features if you are starting from scratch.

I would support this change. Calling the periodicity 3-vector `periodic` is ok with me. The advantage of `pbc` is that this is the name used in ASE and ExtXYZ, but...

+1 for arbitrary properties. This has been critical to the success of `ase.Atoms`.

Yes, I understand the problem and Chuck’s link is correct. The problem is that JuLIP’s additional Atoms data (unlike ASE) does not distinguish between per-atom and per-config data, so I...

Actually, we do know the origin when reading, so could special case that `_read_convert()` function to work differently for info (per config) and arrays (per atom). Writing is more difficult...

Labelling the data would be the best solution. If you have time to make a PR that would be great, I’m happy to check it over.