To do with lower priority:
- Increase the transparency for reasons why the
ElectrodeInsertionMaker fails. Right now, the flow can stop in multiple places and the reasons aren't clear to the end user
- Failure type 1: If no topotactic insertions were found (structural framework after insertion changed) then the
get_min_energy_summary returns None and get_stable_inserted_results fails. Should throw an error in get_stable_inserted_results
- Failure type 2:
InsertionElectrodeDoc.from_entries returns None if it cannot process the flow output. That causes get_insertion_electrode_doc to fail with a schema error. Should return a minimal InsertionElectrodeDoc with failure reasons
There are probably others - would appreciate if anyone using these flows could comment!
To do with lower priority:
ElectrodeInsertionMakerfails. Right now, the flow can stop in multiple places and the reasons aren't clear to the end userget_min_energy_summaryreturnsNoneandget_stable_inserted_resultsfails. Should throw an error inget_stable_inserted_resultsInsertionElectrodeDoc.from_entriesreturnsNoneif it cannot process the flow output. That causesget_insertion_electrode_docto fail with a schema error. Should return a minimalInsertionElectrodeDocwith failure reasonsThere are probably others - would appreciate if anyone using these flows could comment!