Test: write_func_args

Author: kfir4444

arc/job/adapters/psi_4Test.py

@@ -287,6 +287,14 @@ def test_get_geometry(self):
                                    H          0.00000        0.75545       -0.47116
                                    H          0.00000       -0.75545       -0.47116"""))
 
+    def test_write_func_args(self):
+        """test the write_func_args function"""
+        func_args_1 = self.job_1.write_func_args("energy")
+        self.assertEqual("name = 'scf', return_wfn='on'", func_args_1)
+        func_args_2 = self.job_2.write_func_args("freq")
+        self.assertEqual("name = 'b3lyp', return_wfn='on'", func_args_2)
+        func_args_3 = self.job_3.write_func_args("optimize")
+        self.assertEqual("name = 'wb97x-d', return_wfn='on', return_history='on', engine='optking', dertype='energy'", func_args_3)
     @classmethod
     def tearDownClass(cls):
         """