Fixed errors in input if the open shell nature or charge were None.

molssi-seamm · Jul 29, 2020 · b136a1e · b136a1e
1 parent 942b5de
commit b136a1e
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/psi4_step/psi4.py b/psi4_step/psi4.py
@@ -511,7 +511,7 @@ def _convert_structure(self, name=None):
         if 'extras' in system:
             extras = system['extras']
 
-            if 'open' in extras:
+            if 'open' in extras and extras['open'] is not None:
                 openshell = extras['open']
                 if (
                     (
@@ -529,13 +529,13 @@ def _convert_structure(self, name=None):
                     nopen = openshell
                     norbitals = nopen
 
-                if 'net_charge' in extras:
+                if 'net_charge' in extras and extras['net_charge'] is not None:
                     structure.append(f"    {extras['net_charge']}   {nopen}")
                 else:
                     structure.append(f'    0   {nopen}')
             else:
-                if 'net_charge' in extras:
-                    structure.append(f"    {extras['net_charge']}   0")
+                if 'net_charge' in extras and extras['net_charge'] is not None:
+                    structure.append(f"    {extras['net_charge']}   1")
 
         elements = system['atoms']['elements']
         coordinates = system['atoms']['coordinates']