Changes of default_levels_of theory

Specify conf_opt and conf_sp separately.
ReactionMechanismGenerator · Dec 3, 2024 · 1dee7d9 · 1dee7d9
1 parent 84898ee
commit 1dee7d9
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Showing 4 changed files with 18 additions and 9 deletions.
diff --git a/arc/main.py b/arc/main.py
@@ -986,16 +986,20 @@ def set_levels_of_theory(self):
         logger.info('\n\nUsing the following levels of theory:\n')
 
         if self.conformer_opt_level is None:
-            self.conformer_opt_level = default_levels_of_theory['conformer']
+            self.conformer_opt_level = default_levels_of_theory['conformer_opt']
             default_flag = ' (default)'
         else:
             default_flag = ''
         self.conformer_opt_level = Level(repr=self.conformer_opt_level)
         logger.info(f'Conformers opt:{default_flag} {self.conformer_opt_level}')
 
-        if self.conformer_sp_level is not None:
-            self.conformer_sp_level = Level(repr=self.conformer_sp_level)
-            logger.info(f'Conformers sp: {self.conformer_sp_level}')
+        if self.conformer_sp_level is None:
+            self.conformer_sp_level = default_levels_of_theory['conformer_sp']
+            default_flag = ' (default)'
+        else:
+            default_flag = ''
+        self.conformer_sp_level = Level(repr=self.conformer_sp_level)
+        logger.info(f'Conformers sp:{default_flag} {self.conformer_sp_level}')
 
         if self.reactions or any([spc.is_ts for spc in self.species]):
             if not self.ts_guess_level:

diff --git a/arc/main_test.py b/arc/main_test.py
@@ -90,6 +90,10 @@ def test_as_dict(self):
                                              'method': 'wb97xd',
                                              'method_type': 'dft',
                                              'software': 'gaussian'},
+                         'conformer_sp_level': {'basis': 'cc-pvtz-f12',
+                                                'method': 'ccsd(t)-f12',
+                                                'method_type': 'wavefunction',
+                                                'software': 'molpro'},
                          'ess_settings': {'cfour': ['local'],
                                           'gaussian': ['local', 'server2'],
                                           'gcn': ['local'],

diff --git a/arc/scheduler_test.py b/arc/scheduler_test.py
@@ -91,7 +91,7 @@ def setUpClass(cls):
         cls.sched1 = Scheduler(project='project_test_1', ess_settings=cls.ess_settings,
                                species_list=[cls.spc1, cls.spc2, cls.spc3],
                                composite_method=None,
-                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer']),
+                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer_opt']),
                                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']),
@@ -107,7 +107,7 @@ def setUpClass(cls):
         cls.sched2 = Scheduler(project='project_test_2', ess_settings=cls.ess_settings,
                                species_list=[cls.spc1, cls.spc2, cls.spc3],
                                composite_method=None,
-                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer']),
+                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer_opt']),
                                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']),
@@ -123,7 +123,7 @@ def setUpClass(cls):
         cls.sched3 = Scheduler(project='project_test_4', ess_settings=cls.ess_settings,
                                species_list=[cls.spc1],
                                composite_method=Level(repr='CBS-QB3'),
-                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer']),
+                               conformer_opt_level=Level(repr=default_levels_of_theory['conformer_opt']),
                                opt_level=Level(repr=default_levels_of_theory['freq_for_composite']),
                                freq_level=Level(repr=default_levels_of_theory['freq_for_composite']),
                                scan_level=Level(repr=default_levels_of_theory['scan_for_composite']),
@@ -223,7 +223,7 @@ def test_determine_adaptive_level(self):
                            ess_settings=self.ess_settings,
                            species_list=[self.spc1, self.spc2],
                            composite_method=None,
-                           conformer_opt_level=default_levels_of_theory['conformer'],
+                           conformer_opt_level=default_levels_of_theory['conformer_opt'],
                            opt_level=default_levels_of_theory['opt'],
                            freq_level=default_levels_of_theory['freq'],
                            sp_level=default_levels_of_theory['sp'],

diff --git a/arc/settings/settings.py b/arc/settings/settings.py
@@ -180,7 +180,8 @@
                     'openbabel':'output.yml',
                     }
 
-default_levels_of_theory = {'conformer': 'wb97xd/def2svp',  # it's recommended to choose a method with dispersion
+default_levels_of_theory = {'conformer_opt': 'wb97xd/def2svp',  # it's recommended to choose a method with dispersion
+                            'conformer_sp': 'ccsd(t)-f12/cc-pvtz-f12', # This should be a level for which BAC is available
                             'ts_guesses': 'wb97xd/def2svp',
                             'opt': 'wb97xd/def2tzvp',  # good default for Gaussian
                             # 'opt': 'wb97m-v/def2tzvp',  # good default for QChem