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molpro / iMolpro

GNU General Public License v3.0
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Tabs in geometry file cause a crash #268

Closed pjknowles closed 3 weeks ago

pjknowles commented 3 weeks ago 
  File "/Users/peterk/trees/iMolpro/Chooser.py", line 198, in action
    self.parent.window_manager.register(ProjectWindow(self.filename, self.parent.window_manager))
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/peterk/trees/iMolpro/ProjectWindow.py", line 227, in __init__
    self.guided_pane = GuidedPane(self)
                       ^^^^^^^^^^^^^^^^
  File "/Users/peterk/trees/iMolpro/ProjectWindow.py", line 1390, in __init__
    self.guided_orbitals_input = OrbitalInput(self)
                                 ^^^^^^^^^^^^^^^^^^
  File "/Users/peterk/trees/iMolpro/ProjectWindow.py", line 1667, in __init__
    self.refresh()
  File "/Users/peterk/trees/iMolpro/ProjectWindow.py", line 1673, in refresh
    k != 'nbo' or self.parent.input_specification.open_shell_electrons is None or self.parent.input_specification.open_shell_electrons == 0])
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/peterk/trees/iMolpro/molpro_input.py", line 589, in open_shell_electrons
    atomic_number = periodic_table.index(word) + 1
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: 'C\t' is not in list