adapt corrTest

Author: mjohnson541

arkane/encorr/corrTest.py

@@ -59,7 +59,7 @@ def test_get_atom_correction(self):
         """
         Test that AECs can be assigned.
         It's possible these values are refit in the future so a loose tolerance
-        is used to just test that the values can be queried. 
+        is used to just test that the values can be queried.
         """
         atoms = {'H': 1}
         aec = get_atom_correction(level_of_theory=self.freq_lot, atoms=atoms)
@@ -90,7 +90,7 @@ def test_get_bac(self):
                       bac_type=bac_type,
         )
          # test value is obtained by BAC(self.freq_lot, bac_type=bac_type).get_correction(bonds=bonds, coords=CCCBDB_coords, nums=nums).value_si
-        test_value = 700
+        test_value = -466
         self.assertAlmostEqual(bac, test_value, places=None, delta=100)
 
         # test Melius BACs
@@ -100,7 +100,7 @@ def test_get_bac(self):
                       bac_type=bac_type,
         )
         # test value is obtained by BAC(self.freq_lot, bac_type=bac_type).get_correction(bonds=bonds, coords=CCCBDB_coords, nums=nums).value_si
-        test_value = 949
+        test_value = -234
         self.assertAlmostEqual(bac, test_value, places=None, delta=100)
 
     def test_assign_frequency_scale_factor(self):
@@ -122,7 +122,7 @@ def test_assign_frequency_scale_factor(self):
         self.assertAlmostEqual(freq_scale_factor, 0.997, places=1)
 
         freq_scale_factor = assign_frequency_scale_factor(self.composite_lot)
-        self.assertAlmostEqual(freq_scale_factor, 0.984, places=1)        
+        self.assertAlmostEqual(freq_scale_factor, 0.984, places=1)
 
 
 if __name__ == '__main__':