Update ASE

[ElliottKasoar]

Drops support for ASE < 3.23, due to substantial API changes.

See similar required changes: stfc/janus-core#181

I think the only unresolved test is tests/calculations/test_singlepoint.py, which I believe is the same as #135.

I think it might make sense to fix that here, rather than in #136, as the test passes with ASE 3.22.1.

I think the root isn't the file extension, but instead the change that I mention in stfc/janus-core#181: it appears that with the new ASE, results are no longer saved in Atoms.arrays, which means that when you set results = convert_numpy(content.todict()), the results are not present.

However, without any file extension/format changes, the results are still there in the calc.results dictionary, and with @alinelena's changes, they will be in the Atoms.info dictionary shortly, so I think using those is the required fix, @federicazanca.

[ElliottKasoar]

There’s a chance it’s not broken yet, but we probably ought to update janus at the same time, given that the API changes to ASE mean some parts are incompatible otherwise.

Then the last test errors are hopefully just making sure it properly reads the data that is saved slightly differently now, which should also fix the issue as mentioned above.

[alinelena]

included in !pr 136