Merge pull request #5 from molssi-seamm/bugfix

Fixed small bugs.
molssi-seamm · Aug 1, 2020 · e42a374 · e42a374
2 parents 1420ce6 + b136a1e
commit e42a374
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Showing 3 changed files with 7 additions and 7 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']

diff --git a/psi4_step/tk_energy.py b/psi4_step/tk_energy.py
@@ -217,6 +217,9 @@ def reset_calculation(self, widget=None):
         )
         widgets.append(self['spin-restricted'])
         row += 1
+        # self['calculate gradients'].grid(row=row, column=0, sticky=tk.EW)
+        # widgets.append(self['calculate gradients'])
+        # row += 1
         sw.align_labels(widgets)
 
         return row
diff --git a/psi4_step/tk_initialization.py b/psi4_step/tk_initialization.py
@@ -119,9 +119,6 @@ def reset_dialog(self, widget=None):
         self['symmetry_tolerance'].grid(row=row, column=0, sticky=tk.EW)
         widgets.append(self['symmetry_tolerance'])
         row += 1
-        self['calculate gradients'].grid(row=row, column=0, sticky=tk.EW)
-        widgets.append(self['calculate gradients'])
-        row += 1
         sw.align_labels(widgets)
 
         return row