Minor: relocated invalidated for rotors in Scheduler

ReactionMechanismGenerator · Feb 23, 2019 · 94ef458 · 94ef458
1 parent 264b232
commit 94ef458
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/arc/scheduler.py b/arc/scheduler.py
@@ -987,6 +987,7 @@ def check_scan_job(self, label, job):
                                     break
                                 v_last = v
                         # 2. Check conformation:
+                        invalidated = ''
                         if not invalidate:
                             v_diff = (v_list[0] - np.min(v_list))
                             if v_diff >= 2 or v_diff > 0.5 * (max(v_list) - min(v_list)):
@@ -1008,17 +1009,15 @@ def check_scan_job(self, label, job):
                                 self.run_opt_job(label)  # run opt on new initial_xyz with the desired dihedral
                             else:
                                 self.species_dict[label].rotors_dict[i]['success'] = True
+                        else:
+                            invalidated = '*INVALIDATED* '
                         symmetry = ''
                         if self.species_dict[label].rotors_dict[i]['success']:
                             self.species_dict[label].rotors_dict[i]['symmetry'], _ = determine_rotor_symmetry(
                                 rotor_path=job.local_path_to_output_file, label=label,
                                 pivots=self.species_dict[label].rotors_dict[i]['pivots'])
                             symmetry = ' has symmetry {0}'.format(self.species_dict[label].rotors_dict[i]['symmetry'])
                         if plot_scan:
-                            invalidated = ''
-                            if invalidate:
-                                invalidated = '*INVALIDATED* '
-                            message += invalidated
                             logging.info('{invalidated}Rotor scan {scan} between pivots {pivots}'
                                          ' for {label}{symmetry}'.format(invalidated=invalidated,
                                                        scan=self.species_dict[label].rotors_dict[i]['scan'],
@@ -1027,6 +1026,7 @@ def check_scan_job(self, label, job):
                             folder_name = 'rxns' if job.is_ts else 'Species'
                             rotor_path = os.path.join(self.project_directory, 'output', folder_name,
                                                       job.species_name, 'rotors')
+                            message += invalidated
                             plotter.plot_rotor_scan(angle, v_list, path=rotor_path, pivots=job.pivots, comment=message)
                 else:
                     # scan job crashed