Fix switch_ts to reset state & clean up IRC when switching TS guesses

  When a TS guess fails validation (e.g., NMD check), switch_ts picks the next guess but previously left stale state behind:

  1. IRC species from the invalidated guess were never cleaned up. delete_all_species_jobs('TS0') only deletes jobs under the TS0 label, but IRC species like IRC_TS0_1 are separate entries in running_jobs/species_dict/etc. These orphaned species
  continued running in parallel with the new guess, potentially interfering with job processing.
  2. job_types flags (freq, sp, opt) were never reset. After guess N's freq completed, job_types['freq'] = True carried over to guess N+1, causing the scheduler to skip re-running freq for the new geometry.
  3. convergence was never reset to None.
  4. The old line self.output[label]['geo'] = ... wrote to the wrong dict level (top-level keys instead of self.output[label]['paths']), making it dead code.
  5. Pending pipe batches from the old guess were never discarded.

Author: calvinp0

arc/scheduler.py

@@ -2763,7 +2763,36 @@ def switch_ts(self, label: str):
         logger.info(f'Switching a TS guess for {label}...')
         self.determine_most_likely_ts_conformer(label=label)  # Look for a different TS guess.
         self.delete_all_species_jobs(label=label)  # Delete other currently running jobs for this TS.
-        self.output[label]['geo'] = self.output[label]['freq'] = self.output[label]['sp'] = self.output[label]['composite'] = ''
+        # Clean up IRC species spawned from the invalidated TS guess.
+        irc_labels_str = self.species_dict[label].irc_label
+        if irc_labels_str:
+            for irc_label in irc_labels_str.split():
+                if irc_label in self.job_dict and irc_label in self.output:
+                    self.delete_all_species_jobs(irc_label)
+                if irc_label in self.running_jobs:
+                    del self.running_jobs[irc_label]
+                if irc_label in self.job_dict:
+                    del self.job_dict[irc_label]
+                if irc_label in self.output:
+                    del self.output[irc_label]
+                if irc_label in self.species_dict:
+                    self.species_list = [spc for spc in self.species_list if spc.label != irc_label]
+                    del self.species_dict[irc_label]
+                if irc_label in self.unique_species_labels:
+                    self.unique_species_labels.remove(irc_label)
+                logger.info(f'Deleted IRC species {irc_label} from invalidated TS guess.')
+            self.species_dict[label].irc_label = None
+        # Reset job_types so the new guess's pipeline runs from scratch.
+        for job_type in self.output[label]['job_types']:
+            if job_type in ['rotors', 'bde']:
+                continue
+            self.output[label]['job_types'][job_type] = False
+        self.output[label]['convergence'] = None
+        # Discard any pending pipe jobs queued for the OLD guess geometry.
+        self._pending_pipe_sp.discard(label)
+        self._pending_pipe_freq.discard(label)
+        self._pending_pipe_irc.discard((label, 'forward'))
+        self._pending_pipe_irc.discard((label, 'reverse'))
         freq_path = os.path.join(self.project_directory, 'output', 'rxns', label, 'geometry', 'freq.out')
         if os.path.isfile(freq_path):
             os.remove(freq_path)

arc/scheduler_test.py

@@ -6,6 +6,7 @@
 """
 
 import unittest
+from unittest.mock import patch
 import os
 import shutil
 
@@ -19,7 +20,7 @@
 from arc.imports import settings
 from arc.reaction import ARCReaction
 from arc.species.converter import str_to_xyz
-from arc.species.species import ARCSpecies
+from arc.species.species import ARCSpecies, TSGuess
 
 
 default_levels_of_theory = settings['default_levels_of_theory']
@@ -757,6 +758,119 @@ def test_add_label_to_unique_species_labels(self):
         self.assertEqual(unique_label, 'new_species_15_1')
         self.assertEqual(self.sched2.unique_species_labels, ['methylamine', 'C2H6', 'CtripCO', 'new_species_15', 'new_species_15_0', 'new_species_15_1'])
 
+    @patch('arc.scheduler.Scheduler.run_opt_job')
+    def test_switch_ts_cleanup(self, mock_run_opt):
+        """Test that switch_ts resets job_types, convergence, cleans up IRC species, and clears pending pipes."""
+        ts_xyz = str_to_xyz("""N       0.91779059    0.51946178    0.00000000
+        H       1.81402049    1.03819414    0.00000000
+        H       0.00000000    0.00000000    0.00000000
+        H       0.91779059    1.22790192    0.72426890""")
+
+        ts_spc = ARCSpecies(label='TS_test', is_ts=True, xyz=ts_xyz, multiplicity=1, charge=0,
+                            compute_thermo=False)
+        # Create two TSGuess objects so determine_most_likely_ts_conformer can pick the 2nd after the 1st fails.
+        ts_spc.ts_guesses = [
+            TSGuess(index=0, method='heuristics', success=True, energy=100.0, xyz=ts_xyz,
+                    execution_time='0:00:01'),
+            TSGuess(index=1, method='heuristics', success=True, energy=110.0, xyz=ts_xyz,
+                    execution_time='0:00:01'),
+        ]
+        ts_spc.ts_guesses[0].opt_xyz = ts_xyz
+        ts_spc.ts_guesses[0].imaginary_freqs = [-500.0]
+        ts_spc.ts_guesses[1].opt_xyz = ts_xyz
+        ts_spc.ts_guesses[1].imaginary_freqs = [-400.0]
+        # Simulate guess 0 already tried.
+        ts_spc.chosen_ts = 0
+        ts_spc.chosen_ts_list = [0]
+        ts_spc.ts_guesses_exhausted = False
+
+        sched = Scheduler(project='test_switch_ts', ess_settings=self.ess_settings,
+                          species_list=[ts_spc],
+                          opt_level=Level(repr=default_levels_of_theory['opt']),
+                          freq_level=Level(repr=default_levels_of_theory['freq']),
+                          sp_level=Level(repr=default_levels_of_theory['sp']),
+                          ts_guess_level=Level(repr=default_levels_of_theory['ts_guesses']),
+                          project_directory=os.path.join(ARC_PATH, 'Projects',
+                                                         'arc_project_for_testing_delete_after_usage4'),
+                          testing=True,
+                          job_types=self.job_types1,
+                          )
+
+        ts_label = 'TS_test'
+        # Simulate state after guess 0 completed: freq/sp/opt marked done.
+        sched.output[ts_label]['job_types']['opt'] = True
+        sched.output[ts_label]['job_types']['freq'] = True
+        sched.output[ts_label]['job_types']['sp'] = True
+        sched.output[ts_label]['convergence'] = True
+        sched.job_dict[ts_label] = {'opt': {}, 'freq': {}, 'sp': {}}
+        sched.running_jobs[ts_label] = []
+
+        # Simulate IRC species spawned from guess 0.
+        irc_label_1 = 'IRC_TS_test_1'
+        irc_label_2 = 'IRC_TS_test_2'
+        irc_spc_1 = ARCSpecies(label=irc_label_1, xyz=ts_xyz, compute_thermo=False,
+                                irc_label=ts_label)
+        irc_spc_2 = ARCSpecies(label=irc_label_2, xyz=ts_xyz, compute_thermo=False,
+                                irc_label=ts_label)
+        ts_spc.irc_label = f'{irc_label_1} {irc_label_2}'
+        sched.species_dict[irc_label_1] = irc_spc_1
+        sched.species_dict[irc_label_2] = irc_spc_2
+        sched.species_list.extend([irc_spc_1, irc_spc_2])
+        sched.unique_species_labels.extend([irc_label_1, irc_label_2])
+        sched.running_jobs[irc_label_1] = ['opt_a100']
+        sched.running_jobs[irc_label_2] = ['opt_a101']
+        sched.job_dict[irc_label_1] = {'opt': {}}
+        sched.job_dict[irc_label_2] = {'opt': {}}
+        sched.initialize_output_dict(label=irc_label_1)
+        sched.initialize_output_dict(label=irc_label_2)
+
+        # Simulate pending pipe entries from the old guess.
+        sched._pending_pipe_sp.add(ts_label)
+        sched._pending_pipe_freq.add(ts_label)
+        sched._pending_pipe_irc.add((ts_label, 'forward'))
+        sched._pending_pipe_irc.add((ts_label, 'reverse'))
+
+        # Call switch_ts — should pick guess 1 and clean up all state from guess 0.
+        sched.switch_ts(ts_label)
+
+        # Verify guess 1 was selected.
+        self.assertEqual(sched.species_dict[ts_label].chosen_ts, 1)
+        self.assertIn(1, sched.species_dict[ts_label].chosen_ts_list)
+
+        # Verify IRC species from guess 0 fully removed.
+        self.assertNotIn(irc_label_1, sched.species_dict)
+        self.assertNotIn(irc_label_2, sched.species_dict)
+        self.assertNotIn(irc_label_1, sched.running_jobs)
+        self.assertNotIn(irc_label_2, sched.running_jobs)
+        self.assertNotIn(irc_label_1, sched.job_dict)
+        self.assertNotIn(irc_label_2, sched.job_dict)
+        self.assertNotIn(irc_label_1, sched.output)
+        self.assertNotIn(irc_label_2, sched.output)
+        self.assertNotIn(irc_label_1, sched.unique_species_labels)
+        self.assertNotIn(irc_label_2, sched.unique_species_labels)
+        self.assertIsNone(sched.species_dict[ts_label].irc_label)
+
+        # Verify job_types reset and convergence cleared.
+        self.assertFalse(sched.output[ts_label]['job_types']['opt'])
+        self.assertFalse(sched.output[ts_label]['job_types']['freq'])
+        self.assertFalse(sched.output[ts_label]['job_types']['sp'])
+        self.assertIsNone(sched.output[ts_label]['convergence'])
+
+        # Verify pending pipe entries cleared.
+        self.assertNotIn(ts_label, sched._pending_pipe_sp)
+        self.assertNotIn(ts_label, sched._pending_pipe_freq)
+        self.assertNotIn((ts_label, 'forward'), sched._pending_pipe_irc)
+        self.assertNotIn((ts_label, 'reverse'), sched._pending_pipe_irc)
+
+        # Verify ts_checks were reset.
+        self.assertIsNone(sched.species_dict[ts_label].ts_checks['freq'])
+        self.assertIsNone(sched.species_dict[ts_label].ts_checks['NMD'])
+        self.assertIsNone(sched.species_dict[ts_label].ts_checks['E0'])
+
+        # Clean up.
+        shutil.rmtree(os.path.join(ARC_PATH, 'Projects', 'arc_project_for_testing_delete_after_usage4'),
+                       ignore_errors=True)
+
     @classmethod
     def tearDownClass(cls):
         """