QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on August 3, 2016, 19:25

Title: Error when reading .nc files in VNL 2016.0
Post by: asanchez on August 3, 2016, 19:25
Hi,

I've found that I can't read back .nc files of completed calculations. Not sure what are the circumstances in which this happens but here's an example:

- Run a DFT calculation of a simple system (alpha-tin)
- Try to read back the resulting .nc file

I can't seem to read the .nc file with either the GUI or atkpython. Here's the error I get from the GUI if I try to drop the output file back into the builder:
Code
Traceback (most recent call last):
  File "./zipdir/NL/GUI/MainWindow/MainWindow.py", line 1073, in toolBarDropEvent
  File "./zipdir/NL/GUI/Tools/Tool.py", line 804, in dropEvent
  File "./zipdir/NL/GUI/DnD/DropExtractor.py", line 200, in extract
  File "./zipdir/NL/GUI/DnD/MimeData.py", line 443, in instances
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 422, in nlread
  File "./zipdir/NL/ComputerScienceUtilities/Timer.py", line 45, in __call__
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 422, in <lambda>
  File "./zipdir/NL/CommonConcepts/Configurations/ReadConfigurations.py", line 121, in nlreadBulkConfiguration
  File "./zipdir/NL/NanoLanguage/ScopeExecuter.py", line 214, in scope_execute
NLScopeExecutionError: unexpected indent (<string>, line 6)

The error from atkpython when trying to read using nlread is longer, but ends in the same last line anyway.

I've attached the input file from my example. The output is too large to attach. Hopefully this provides enough information to debug this.

Best,
Alfonso
Title: Re: Error when reading .nc files in VNL 2016.0
Post by: Umberto Martinez on August 4, 2016, 11:11
This is related to the bug mentioned here http://quantumwise.com/forum/index.php?topic=4268.msg19464
This will be fixed. Notice that all analysis which you might have are performed and loaded correctly.
Title: Re: Error when reading .nc files in VNL 2016.0
Post by: Anders Blom on August 4, 2016, 19:36
Seems to me the only workaround for now is to avoid using the OMX basis sets, which is not really satisfactory...
We'll make a fix available asap!
Title: Re: Error when reading .nc files in VNL 2016.0
Post by: Anders Blom on August 4, 2016, 19:37
Well, this might work (sorry, no time to test, being on vacation):
Ensure you have the configuration in a separate NC file from the analysis objects. Then at least you should be able to read back the computed quantities (analysis). What fails is the internal script representation of the calculator, but that's only saved on the configuration.