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Fix a divergent partition function shipping as a rate coefficient, plus restart, submission and AutoTST fixes - #1069

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alongd wants to merge 13 commits into

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paper-demo-fixes

Open

Fix a divergent partition function shipping as a rate coefficient, plus restart, submission and AutoTST fixes#1069
alongd wants to merge 13 commits into
mainfrom
paper-demo-fixes

Commits on Nov 1, 2026
- arkane: discard kinetics computed from a near-zero vibrational frequency
  
  alongd
  and
  claude
  committed
  ae2789d
- plotter: decide the "No rotors considered" TS note from the rotor data
  
  alongd
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  claude
  committed
  08c6a3a
- scheduler: skip IRC endpoint rotors on restart
  
  alongd
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  claude
  committed
  21b7cea
- scheduler: restart rotors that were never scanned
  
  alongd
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  claude
  committed
  84e55d3
- scheduler: allow rotor scans before the pipe planner exists
  
  alongd
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  claude
  committed
  345f05d
- scheduler: drop superseded conf_opt jobs when respawning TS conformers
  
  alongd
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  claude
  committed
  78d7932
- scheduler: skip restored jobs of species missing from the project
  
  alongd
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  claude
  committed
  d69f77d
- scheduler: skip untracked conformer jobs when saving the restart file
  
  alongd
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  claude
  committed
  c4b830b
- ssh: report an unparsable job ID from a known scheduler as an errored job
  
  alongd
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  claude
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  98eab88
- ssh: retry a submission refused by a full PBS queue, once, and keep its result
  
  alongd
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  claude
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  1fd6f69
- autotst: exit non-zero with a traceback when AutoTST fails
  
  alongd
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  1665481
- autotst: run the AutoTST subprocess without the caller's PYTHONPATH
  
  alongd
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  claude
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  f7b8012
- autotst installer: register AutoTST with a .pth file in tst_env instead of ~/.bashrc
  
  alongd
  and
  claude
  committed
  3a5f359

Commits

Commits on Nov 1, 2026