error when running ATKSE to examine the molecular energy spectrum of water

[windysoul]

In .log file

Traceback (most recent call last):
  File "/tmp/2123880816936393.py", line 43, in <module>
    nlsave('analysis.nc', molecular_energy_spectrum)
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 7270, in nlsave
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 8050, in nlsaveMolecularEnergySpectrum
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 8460, in write1DArray
IndexError: list index out of range

how to solve it? Thanks!

[zh]

Could you upload your input file to this forum and let us examine it? The "molecular_energy_spectrum.py" associated within the examples of atk2009.06 can be run well. Maybe something is wrong in your input file.

[windysoul]

It’s OK in ATK200911, ubunut-64bit-9.10 . However, another error when running input file from the Quick Tour "Properties of a Nano-ribbon Transistor" 

windysoul@ubuntu:~$ nlpython nanowire_device.py
Traceback (most recent call last):
  File "nanowire_device.py", line 245, in <module>
    difference_density = ElectronDifferenceDensity(device_configuration)
  File "./zipdir/NL/Analysis/ElectronDifferenceDensity.py", line 34, in __init__
  File "./zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 182, in update
  File "./zipdir/NL/Calculators/DeviceCalculatorInterface.py", line 118, in _update
  File "./zipdir/NL/Calculators/DeviceCalculatorInterface.py", line 107, in _upgrade
  File "./zipdir/NL/Calculators/HuckelCalculator/DeviceHuckelCalculator.py", line 223, in _customUpgrade
TypeError: isinstance() arg 2 must be a class, type, or tuple of classes and types

how to solve it?

[Anders Blom]

Thank you for alerting us to this problem, it would appear this is a bug.

We will solve it by releasing an updated package Monday or Tuesday. Keep a lookout on the home page for 2009.11.1 (front page will carry the news item). If you haven't done so yet, you can subscribe to our RSS News Feed to get the latest and most important news about releases etc!