functional_test

ReactionMechanismGenerator · Oct 12, 2024 · ebd8265 · ebd8265
1 parent 202bdd2
commit ebd8265
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Showing 3 changed files with 5 additions and 3 deletions.
diff --git a/docs/source/advanced.rst b/docs/source/advanced.rst
@@ -566,12 +566,13 @@ which could be read as an input in ARC::
 
     input_dict['project'] = 'Demo_project_input_file_from_API'
 
-    input_dict['job_types'] = {'conformers': True,
+    input_dict['job_types'] = {'conf_opt': True,
                                'opt': True,
                                'fine': True,
                                'freq': True,
                                'sp': True,
                                'rotors': True,
+                               'conf_sp': False,
                                'orbitals': False,
                                'lennard_jones': False,
                               }

diff --git a/docs/source/examples.rst b/docs/source/examples.rst
@@ -126,7 +126,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would
 
     arc = ARC(project='arc_demo_1',
               ess_settings={'gaussian': ['local', 'server1'], 'molpro': 'server1', 'qchem': 'server2'},
-              job_types={'rotors': True, 'conformers': True, 'fine': True, 'freq': True, 'opt': True, sp: True},
+              job_types={'rotors': True, 'conf_opt': True, 'conf_sp': True, 'fine': True, 'freq': True, 'opt': True, sp: True},
               max_job_time=24,
               level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp',
               scan_level='wb97xd/def2tzvp',

diff --git a/functional/functional_test.py b/functional/functional_test.py
@@ -31,11 +31,12 @@ def setUpClass(cls):
         cls.maxDiff = None
         cls.has_settings = False
 
-        cls.job_types = {'conformers': True,
+        cls.job_types = {'conf_opt': True,
                          'opt': True,
                          'fine_grid': False,
                          'freq': True,
                          'sp': True,
+                         'conf_sp': False,
                          'rotors': False,
                          'irc': False,
                          }