erro while creating a two-probe geometry with GUI

[Sabyasachi Sen]

When tried to attach a molecule (from builder section) to molecular junction part the gui shows following error
Traceback (most recent call last):
  File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
  File "./zipdir/NL/GUI/Tools/CustomBuilder/Builders/MolecularJunction.py", line 152, in configuration
IndexError: index out of bounds

Kindly help me sorting out this issue.

Sabyasachi Sen

[Anders Blom]

Impossible to answer without details. Which molecule, which settings? (Note also that answers will be delayed this week due to Easter vacations.)

[Sabyasachi Sen]

In a newly installed quantumwise this error appears with any .xyz file. The moment a .xyz file is dragged from builder section to 'drop configuration here' given in molecular junction section, while selecting the atom numbers in contact with the electrode, the error appears.

I retype the error obtained:
"
Traceback (most recent call last):
  File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
  File "./zipdir/NL/GUI/Tools/CustomBuilder/Builders/MolecularJunction.py", line 152, in configuration
IndexError: index out of bounds"

Sabyasachi Sen

[Umberto Martinez]

It looks like you insert and atom index for either the left or right adsorption atom which is higher then the total number of atoms in your molecule configuration.
Check in the Builder the atom indices.