Mutated conformer jobs issue #817
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It appears when there are many conf opts for a TS and then deduplicated due to similarity, the successful_tsgs was nto made aware of the deduplicaiton (which collapses duplicates and shirnks/reorders). So when ARC finishes conf_opt and tries to write results using hte old integers, it would report out of range and fail.
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Pull request overview
This PR fixes an issue where conformer jobs for transition states would fail after TSGuess deduplication. When cluster_tsgs() removes duplicate TS guesses, it can shrink and reorder the ts_guesses list, causing index mismatches when trying to parse conformer job results.
Key changes:
- Uses
tsg.index(a persistent identifier) instead of enumeration indices when spawning conformer jobs - Adds logic to ensure all TSGuess objects have an index assigned before job submission
- Updates
parse_conformerto look up TSGuess objects by theirconformer_indexfield instead of assuming positional correspondence
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #817 +/- ##
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+ Coverage 66.77% 67.19% +0.42%
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Files 153 154 +1
Lines 45051 45810 +759
Branches 8333 8425 +92
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+ Hits 30082 30782 +700
- Misses 13171 13195 +24
- Partials 1798 1833 +35
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It appears when there are many conf opts for a TS and then deduplicated due to similarity, the successful_tsgs was nto made aware of the deduplicaiton (which collapses duplicates and shirnks/reorders). So when ARC finishes conf_opt and tries to write results using hte old integers, it would report out of range and fail.