rebasing system-with-data onto main

[liam-o-marsh]

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📚 Documentation preview 📚: https://rascaline--339.org.readthedocs.build/en/339/

[liam-o-marsh]

honestly having this be a merge proper is a bad idea, since my version is already a rebase
it is probably better to resolve this out-of-band, if you have the time for it
or not at all, if you don't want to merge system-with-data into main without my bond-centered stuff to use it

[Luthaf]

I can do a quick rebase of this branch! For the bond-centered descriptor, I am finally able to spend some time working on rascaline, so after #328 is merged my next priority will be making a proper release of the code (#284). At the same time/after this, we could try again to update the bond-centered descriptor to the new hyper schema & merge it.

Since the last time we chatted about it, was this descriptor used in a scientific paper? It would push it a couple of steps up in my TODO list!

[Luthaf]

Ok, the branch has been rebased, and also includes #338.

[liam-o-marsh]

thanks!

At the same time/after this, we could try again to update the bond-centered descriptor to the new hyper schema & merge it.
Since the last time we chatted about it, was this descriptor used in a scientific paper? It would push it a couple of steps up in my TODO list!

Definitely later, that project became too big to be a single publication, and somehow actual bond-centered descriptions are way up in the dependency chain between papers
The main reason why I'm looking at rascaline again is because Joe told me about a bunch of changes that would be interesting, so I'm trying to slowly rebase my copy of it (which has a bunch of changes, both unmerged and not upstreamed at all)