Open GabrielBram opened 6 months ago
This currently breaks the restarts on task-farming
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.
Magical - it works on my machine but not on the remote CI tests. Something stupid must have happened.
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Files | Patch % | Lines |
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carmm/run/workflows/react.py | 98.24% | 1 Missing :warning: |
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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.
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.,