Fix switch_ts resetting rotors convergence flag and stale rotors_dict#870
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Fix switch_ts resetting rotors convergence flag and stale rotors_dict#870
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Pull request overview
Fixes TS convergence and rotor re-determination behavior in ARC’s Scheduler when switching TS guesses, ensuring TSs without torsions aren’t incorrectly marked unconverged and preventing stale rotor scan state from carrying across TS guesses.
Changes:
- In
switch_ts(), resetrotors_dict/number_of_rotorsso rotors are re-determined for the new TS geometry. - In
delete_all_species_jobs(), preserve theTruedefaults forrotorsandbdeinoutput[label]['job_types']to avoid false “unconverged” status when no scans/BDE targets exist.
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## main #870 +/- ##
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- Coverage 60.46% 60.42% -0.05%
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Lines 31097 31102 +5
Branches 8102 8104 +2
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- Misses 9955 9967 +12
- Partials 2338 2343 +5
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delete_all_species_jobs blanket-set all output job_types to False, including rotors and bde which are initialised to True by initialize_output_dict. For species with no torsional modes (e.g. cyclic TS from THF), no scan jobs are ever spawned, so rotors stays False and check_all_done incorrectly marks the TS as unconverged — even when opt, freq, sp, and IRC all passed. Additionally, switch_ts did not reset rotors_dict, so determine_rotors was never re-called for the new TS geometry and stale scan results from the previous guess carried over. Changes: - Preserve the True default for rotors/bde in delete_all_species_jobs, matching initialize_output_dict. - Reset rotors_dict and number_of_rotors in switch_ts when job_types['rotors'] is enabled, so the new geometry gets fresh rotor detection.
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delete_all_species_jobs blanket-set all output job_types to False, including rotors and bde which are initialised to True by initialize_output_dict. For species with no torsional modes (e.g. cyclic TS from THF), no scan jobs are ever spawned, so rotors stays False and check_all_done incorrectly marks the TS as unconverged — even when opt, freq, sp, and IRC all passed.
Additionally, switch_ts did not reset rotors_dict, so determine_rotors was never re-called for the new TS geometry and stale scan results from the previous guess carried over.
Changes: