Updated to stop skipping TS conf during TRSH and opt(cartesian)

arc/job/trsh.py

@@ -171,6 +171,7 @@ def determine_ess_status(output_path: str,
                                 error = 'GS2 Optimization Failure'
                                 line = 'GS2 Optimization Failure'
                                 break
+
                     if any([keyword in ['GL301', 'GL401'] for keyword in keywords]):
                         additional_info = forward_lines[len(forward_lines) - i - 2]
                         if 'No data on chk file' in additional_info \
@@ -1828,12 +1829,12 @@ def trsh_keyword_cartesian(job_status, ess_trsh_methods, job_type, trsh_keyword:
     Check if the job requires change of cartesian coordinate
     """
     if 'InternalCoordinateError' in job_status['keywords'] \
-                and 'cartesian' not in ess_trsh_methods:
-        ess_trsh_methods.append('cartesian')
+                and 'opt=(cartesian)' not in ess_trsh_methods:
+        ess_trsh_methods.append('opt=(cartesian)')
         trsh_keyword.append('opt=(cartesian)')
         couldnt_trsh = False
-    elif 'cartesian' in ess_trsh_methods and \
-            job_type == 'opt' and 'cartesian' not in trsh_keyword:
+    elif 'opt=(cartesian)' in ess_trsh_methods \
+                and 'opt=(cartesian)' not in trsh_keyword:
         trsh_keyword.append('opt=(cartesian)')
         couldnt_trsh = False
 

arc/scheduler.py

@@ -3483,6 +3483,8 @@ def troubleshoot_ess(self,
             self.species_dict[label].checkfile = None
         job.ess_trsh_methods = ess_trsh_methods
 
+        jobs_info = self.job_dict.get('TS0', {}).get('conf_opt', [])
+
         if not couldnt_trsh:
             self.run_job(label=label,
                          xyz=xyz,
@@ -3501,14 +3503,40 @@ def troubleshoot_ess(self,
                          cpu_cores=cpu_cores,
                          shift=shift,
                          )
-        elif self.species_dict[label].is_ts and not self.species_dict[label].ts_guesses_exhausted:
+
+        elif self.species_dict[label].is_ts and not self.species_dict[label].ts_guesses_exhausted and not any(self.is_job_running(jobs_info[job]) for job in jobs_info.keys()):
             logger.info(f'TS {label} did not converge. '
                         f'Status is:\n{self.species_dict[label].ts_checks}\n'
                         f'Searching for a better TS conformer...')
             self.switch_ts(label=label)
 
         self.save_restart_dict()
 
+###### TO BE MOVED
+    def is_job_running(self,job):
+        """
+        Safely checks if the given job is in the 'running' state.
+        
+        Parameters:
+            job: The job object containing the .job_status attribute.
+        
+        Returns:
+            bool: True if the job is running, False otherwise.
+        """
+        try:
+            if isinstance(job.job_status, list) and len(job.job_status) > 0:
+                return job.job_status[0].lower() == 'running'
+        except AttributeError:
+            # The job object does not have a 'job_status' attribute
+            pass
+        return False
+
+
+
+
+#################
+
+
     def troubleshoot_conformer_isomorphism(self, label: str):
         """
         Troubleshoot conformer optimization for a species that failed isomorphic test in