TS from two calculations: the linear-path warnings are long and repeat each other
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Assessment
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Newbie friendliness
- 73/100
Research direction
Start at the code that builds the two red warnings in the Matched 3 atoms panel and check how their shared details are presented. Combine the repeated warning into one short line naming the linear reactants and the atom path, with the extra details in a tooltip. Done when the panel shows one concise warning and the tooltip retains the details.
Written by the indexing model from the issue text.
Description
To-test round 2026-10-24 (#464, #468), HCN -> HNC: under Matched 3 atoms the panel shows two red paragraphs ('Reactant and product are both linear, so the straight path … pick a bent guess structure (TS Search -> Guess).' and 'The straight path … passes H2 through N3 (closest approach 0.00 Å): pick a bent guess structure …'). Both say the same thing. Expected: one short line naming the problem (e.g. 'Straight path passes H2 through N3 (linear reactant and product): pick a bent guess (TS Search -> Guess).'), details in the tooltip.
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 57m
- Merged PRs (30d)
- 2
Getting set up
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First steps
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- Open a pull request that references the issue number.
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