Created GaussianTests for trsh inputs and Readjusted gaussian writing…

… input file Fixed trsh_ess_test for Gaussian
ReactionMechanismGenerator · Jun 5, 2023 · 33ebef2 · 33ebef2
1 parent ffc640d
commit 33ebef2
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Showing 3 changed files with 326 additions and 121 deletions.
diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py
@@ -230,14 +230,12 @@ def write_input_file(self) -> None:
         input_dict['memory'] = self.input_file_memory
         input_dict['method'] = self.level.method
         input_dict['multiplicity'] = self.multiplicity
+        input_dict['xyz'] = xyz_to_str(self.xyz)
         input_dict['scan_trsh'] = self.args['keyword']['scan_trsh'] if 'scan_trsh' in self.args['keyword'] else ''
         input_dict['trsh'] = self.args['trsh']['trsh'] if 'trsh' in self.args['trsh'] else ''
-        input_dict['xyz'] = xyz_to_str(self.xyz)
-        if 'Acc2E=14' in input_dict['trsh']:
-            input_dict['trsh'] = input_dict['trsh'].replace('Acc2E=14', '')
-        if 'checkfile=None' in input_dict['trsh']:
-            input_dict['trsh'] = input_dict['trsh'].replace('checkfile=None', '')
-        integral_algorithm = 'Acc2E=14' if (self.args.get('trsh') and self.args['trsh'].get('trsh') and 'Acc2E=14' in self.args['trsh']['trsh']) else 'Acc2E=12'
+        input_dict['trsh'] = ' '.join(input_dict['trsh']) if isinstance(input_dict['trsh'], list) else input_dict['trsh']
+        input_dict['trsh'] = input_dict['trsh'].replace('int=(Acc2E=14)', '') if 'Acc2E=14' in input_dict['trsh'] else input_dict['trsh']
+        integral_algorithm = 'Acc2E=14' if self.args.get('trsh', {}).get('trsh') and any('int=(Acc2E=14)' in element for element in self.args['trsh']['trsh']) else 'Acc2E=12'
 
         if self.level.basis is not None:
             input_dict['slash_1'] = '/'