MACE Preoptimisation for FHI-aims

[GabrielBram]

A workflow intended for pre-optimising structures and NEB transition state paths with the MACE family of forcefields.

Functionality invoked through the standard aims.optimise and aims.ts_search commands, with a user supplied MACE pre-optimiser to the ReactAims object, eg.,

mace_params = {'model': 'large',
               'dispersion': False,
               'default_dtype': 'float64',
               'device': 'cpu'}

reactor = ReactAims(params, basis_set, hpc)
reactor.MaceReact_Preoptimiser = ReactMACE(mace_params, force_field="mace_mp")

atoms = reactor.aims_optimise(atoms, 0.02, relax_unit_cell=False, restart=True, mace_preopt=True)[0]

[ikowalec]

This currently breaks the restarts on task-farming

[GabrielBram]

Dw, was just seeing how it behaved in the test infrastructure. By the looks of it, it's not recognising the restart as converged and attempts to run an FHI-aims simulation even though it can't. Why it's doing that is another matter.

...It also breaks itself.

Hmm. Will request the review when everything is in working order.

[GabrielBram]

Magical - it works on my machine but not on the remote CI tests. Something stupid must have happened.

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 98.91304% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 89.15%. Comparing base (4ed96da) to head (15a6303).

Files	Patch %	Lines
carmm/run/workflows/react.py	98.24%	1 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #148 +/- ## ========================================== + Coverage 88.23% 89.15% +0.91% ========================================== Files 80 81 +1 Lines 3265 3355 +90 ========================================== + Hits 2881 2991 +110 + Misses 384 364 -20 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/148/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/logsdail/carmm/pull/148/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `89.15% <98.91%> (+0.91%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail#carryforward-flags-in-the-pull-request-comment) to find out more.

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[GabrielBram]

Hello! This is somewhat ready - I do not like some of the solutions herein (e.g., the approach of re-attaching calculators after the MACE run), and some of the restart logic needs re-working. However, just to get the branch out there and to field suggestions, I've submitted a request for review.