Define a new method "post_opt_geo_work" for processing

ReactionMechanismGenerator · Nov 27, 2023 · dfc5ee1 · dfc5ee1
1 parent 6022f3e
commit dfc5ee1
Showing 1 changed file with 17 additions and 26 deletions.
diff --git a/arc/scheduler.py b/arc/scheduler.py
@@ -2285,34 +2285,10 @@ def parse_opt_geo(self,
                         if spc.multi_species == label:
                             # spc.final_xyz = opt_xyz_dict[spc.label]
                             self.species_dict[spc.label].final_xyz = opt_xyz_dict[spc.label]
-                            self.output[spc.label]['job_types']['opt'] = True
-                            if self.job_types['fine']:
-                                self.output[spc.label]['job_types']['fine'] = True
-                            self.species_dict[spc.label].opt_level = self.opt_level.simple()
-                            plotter.save_geo(species=self.species_dict[spc.label], project_directory=self.project_directory)
-                            if self.species_dict[spc.label].is_ts:
-                                rxn_str = f' of reaction {self.species_dict[spc.label].rxn_label}' \
-                                    if self.species_dict[spc.label].rxn_label is not None else ''
-                            else:
-                                rxn_str = ''
-                            logger.info(f'\nOptimized geometry for {spc.label}{rxn_str} at {job.level.simple()}:\n'
-                                        f'{xyz_to_str(self.species_dict[spc.label].final_xyz)}\n')
-                            self.output[spc.label]['paths']['geo'] = job.local_path_to_output_file  # will be overwritten with freq
+                            self.post_opt_geo_work(spc.label, job)
                 else:
                     self.species_dict[label].final_xyz = opt_xyz
-                    self.output[label]['job_types']['opt'] = True
-                    if self.job_types['fine']:
-                        self.output[label]['job_types']['fine'] = True
-                    self.species_dict[label].opt_level = self.opt_level.simple()
-                    plotter.save_geo(species=self.species_dict[label], project_directory=self.project_directory)
-                    if self.species_dict[label].is_ts:
-                        rxn_str = f' of reaction {self.species_dict[label].rxn_label}' \
-                            if self.species_dict[label].rxn_label is not None else ''
-                    else:
-                        rxn_str = ''
-                    logger.info(f'\nOptimized geometry for {label}{rxn_str} at {job.level.simple()}:\n'
-                                f'{xyz_to_str(self.species_dict[label].final_xyz)}\n')
-                    self.output[label]['paths']['geo'] = job.local_path_to_output_file  # will be overwritten with freq
+                    self.post_opt_geo_work(label, job)
                 if 'optfreq' in job.job_name:
                     self.check_freq_job(label, job)
                 self.save_restart_dict()
@@ -2339,6 +2315,21 @@ def parse_opt_geo(self,
             self.troubleshoot_opt_jobs(label=label)
         return success
 
+    def post_opt_geo_work(self, spc_label, job):
+        self.output[spc_label]['job_types']['opt'] = True
+        if self.job_types['fine']:
+            self.output[spc_label]['job_types']['fine'] = True
+        self.species_dict[spc_label].opt_level = self.opt_level.simple()
+        plotter.save_geo(species=self.species_dict[spc_label], project_directory=self.project_directory)
+        if self.species_dict[spc_label].is_ts:
+            rxn_str = f' of reaction {self.species_dict[spc_label].rxn_label}' \
+                if self.species_dict[spc_label].rxn_label is not None else ''
+        else:
+            rxn_str = ''
+        logger.info(f'\nOptimized geometry for {spc_label}{rxn_str} at {job.level.simple()}:\n'
+                    f'{xyz_to_str(self.species_dict[spc_label].final_xyz)}\n')
+        self.output[spc_label]['paths']['geo'] = job.local_path_to_output_file  # will be overwritten with freq
+
     def check_freq_job(self,
                        label: str,
                        job: 'JobAdapter',