James Kermode

Also related: https://github.com/mesonbuild/meson/issues/12159 Think we need to wait for a fix in meson.

No GitHub runners for macos-14 available yet: https://github.com/actions/runner-images/issues/7508

Now resolved.

plus maybe stress too

That's fair - although much of what we're doing doesn't use `quippy` at all, so we could move to Py3 already which will increase pressure on me to finish that...

This is not at all urgent as I realised I can just do `] dev ASE` to use the development version, but still would be nice to do a release...

Here are some examples of system level properties I've used recently: - Total energy - Kinetic energy - Potential energy - Free energy (of ion-electron system) - Charge - Dipole...

The only issue with the last suggestion is that it requires a one to one mapping between species and atomic number, which is maybe ok for quantum mechanics but not...

I did this in ExtXYZ.jl already. Could be moved here. https://github.com/libAtoms/ExtXYZ.jl/blob/master/src/atoms.jl

Thanks all for the encouraging responses. I’ll give @cortner’s suggestion of defining a flexible Atoms struct similar to `ACE.State` but supporting the `AtomsBase` interface a go within ExtXYZ.jl in the...