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The sailor overwrites the exception to None before forwarding the point and ErrorInfo along to the caller as a ComputeResult. Downstream, the output sinks need to use the ErrorInfo rather than the exception on the vs.Point. A future change will probably remove the exception property from the vs.Point dataclass.
Adds the `eleanor.kernel.eq36.Eq36Settings.filter` property which allows the user to provide a query with which to filter ES points at generation time.
We are trying to strike a balance between good query performance for the obvious things out of the box, but also avoid bloating the storage footprint
The equilibrium_aqueous_species table in particular overflows pretty quickly. We need a bigger boat.
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Summary
This branch bundles a set of PostgreSQL storage/performance improvements, a new EQ3/6 kernel filter setting, and a bug fix for error-message propagation to the Postgres output.
Eq36Settings.filter— a new setting that accepts an EQL query (with a limited set of conditions) for filtering out generatedequilibrium_space.Points at generation time, e.g. dropping points where a specific aqueous species is present below some limit.equilibrium_*identity primary keys fromINTEGERtoBIGINT. The per-equilibrium-point tables accumulate one row per species/solid/gas/reactant per point, so theirint4identity range was the first thing to overflow on large runs. The FK columns that store these ids (equilibrium_space_id,equilibrium_solid_solution_id) are widened to match.--[no-]indexes/--[no-]fks/--[no-]checksflags toeleanor postgres bulkload drop/recreate(all on by default).recreateis now idempotent per class (it skips CHECK/FK constraints already present), so an asymmetric drop/recreate is safe instead of an error. Rebuilt B-tree indexes are packed atfillfactor = 100since a recreate is a one-shot bulk build over write-once data; GIN/BRIN indexes are unaffected.drop_indexes/recreate_indexes→drop_bulk_load_objects/recreate_bulk_load_objectsto reflect that they act on secondary indexes and FK/CHECK constraints.PostgresSink. TheRunnerwas overwritingPoint.exceptionwithNone, so the sink drew a missing error message; the message now comes fromComputeResult.error.Type of Change
Testing
pytest)Checklist
pre-commit run --all-files)[Unreleased](for user-facing changes)