Merge pull request #115 from molssi-seamm/dev

Bugfixes for Lewis structure

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2023.4.24 -- Bugfixes for Lewis structure
+ * Correctly handle periodic systems in Lewis structure.
+ * Fixed and issue with the Lewis structure GUI not displaying all the widgets.
+
 2023.3.31 -- Bugfix
  Lewis structure could reference a variable before it was set, and crash.
 

mopac_step/lewis_structure.py

@@ -47,6 +47,7 @@ def __init__(self, flowchart=None, extension=None):
  # Don't want user to change keywords!
  del self._metadata["keywords"]
  self.parameters = mopac_step.LewisStructureParameters()
+ self._lattice_opt = False
 
  def description_text(self, P=None):
  """Return a short description of this step.
@@ -157,7 +158,7 @@ def run(self):
 
  text = ""
  lines = []
- lines.append(" ".join(["LEWIS", "LET"] + extra_keywords))
+ lines.append(" ".join(["LEWIS", "LET", "GEO-OK"] + extra_keywords))
  lines.append(system.name)
  lines.append(configuration.name)
 

mopac_step/tk_lewis_structure.py

@@ -55,8 +55,6 @@ def create_dialog(self, title="Edit Lewis Structure Step"):
  frame = super().create_dialog(title=title)
 
  # Create all the widgets
- print(type(self.node))
- print(type(self.node.parameters))
  P = self.node.parameters
  row = 0
  widgets = []
@@ -65,6 +63,7 @@ def create_dialog(self, title="Edit Lewis Structure Step"):
  w = self[key] = P[key].widget(frame)
  w.grid(row=row, column=0, sticky=tk.EW)
  widgets.append(w)
+ row += 1
  sw.align_labels(widgets, sticky=tk.E)
 
  self.setup_results()