Added the possibility to exclude the stress if it is not computed

Author: mesonepigreco

Modules/Ensemble.py

@@ -1037,9 +1037,10 @@ def save_enhanced_xyz(self, filename, append_mode = True, stress_key = "stress",
                 # Add the energy
                 info += '{}={:.16f} '.format(energy_key, self.energies[i] * Rydberg)
 
-                # Add the virial stress
-                stress_data = - self.stresses[i].ravel() * CC.Units.RY_PER_BOHR3_TO_EV_PER_A3
-                info += '{}="{:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f}" '.format(stress_key, *list(stress_data))
+                # Add the virial stress only if present
+                if self.stress_computed[i]:
+                    stress_data = - self.stresses[i].ravel() * CC.Units.RY_PER_BOHR3_TO_EV_PER_A3
+                    info += '{}="{:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f} {:20.16f}" '.format(stress_key, *list(stress_data))
 
                 # Add the secription of the xyz format
                 info += 'Properties=species:S:1:pos:R:3:{}:R:3\n'.format(forces_key)

Modules/SchaMinimizer.py

@@ -1587,8 +1587,8 @@ def check_imaginary_frequencies(self, timer=None):
                 total_mask.pop(np.argmax(scalar))
 
 
-            print ("\n".join(["%d) %.4f  | %.4f cm-1" % (i, x, wold[i]) for i, x in enumerate(ws)]))
-            print ()
+            print("\n".join(["%d) %.4f  | %.4f cm-1" % (i, x, wold[i]) for i, x in enumerate(ws)]))
+            print()
             return True
         return False