Merge pull request #96 from e-kwsm/E712

fix: fix comparison against True/False

optking/addIntcos.py

@@ -376,14 +376,14 @@ def add_oofp_from_connectivity(C, intcos, geom):
     # Find adjacent atoms
     vertex_atoms = []
     for T in terminal_atoms:
-        vertex_atoms.append(np.where(C[T] == True)[0][0])
+        vertex_atoms.append(np.where(C[T])[0][0])
 
     for (T, V) in zip(terminal_atoms, vertex_atoms):
         if Nneighbors[V] < 3:
             pass
         # Find at least 2 other/side atoms
         side = []
-        for N in np.where(C[V] == True)[0]:
+        for N in np.where(C[V])[0]:
             if N == T:
                 pass
             else:

optking/tests/test_atom.py

@@ -15,7 +15,7 @@ def test_atom():
     success = qc_output['success']
     Etraj = qc_output["trajectory"][-1]['extras']['qcvars']['CURRENT ENERGY']
 
-    assert qc_output['success'] == False
+    assert not qc_output['success']
     assert qc_output["error"]["error_message"] == "There is only 1 atom. Nothing to optimize. Computing energy."
     assert psi4.compare_values(E, RefEnergy, 6, "Atom energy (energies)")
     assert psi4.compare_values(Etraj, RefEnergy, 6, "Atom energy (trajectory)")

optking/tests/test_atom_stepwise.py

@@ -42,7 +42,7 @@ def test_atom_stepwise():
         E = qc_output['energies'][-1]
         Etraj = qc_output["trajectory"][-1]['extras']['qcvars']['CURRENT ENERGY']
 
-        assert qc_output['success'] == False
+        assert not qc_output['success']
         assert qc_output["error"]["error_message"] == "There is only 1 atom. Nothing to optimize. Computing energy."
         assert psi4.compare_values(RefEnergy, E, 6, "Atom energy (energies)")
         assert psi4.compare_values(RefEnergy, E, 6, "Atom energy (trajectory)")