QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hpark605 on March 6, 2024, 22:05

Title: What is the current option for the previous "Analysis from File"?
Post by: hpark605 on March 6, 2024, 22:05

Hi, guys!

I am practicing Quantum ATK software by following some tutorials..

but I found that my version seems to be the lateset one, so I could not find some options from the manual.

For instance,

what is the option in Workflows that enables loading the previous data to use as a starting point?

I guess it was "Analysis from File" but now I cant find the exact name.

Thanks in advance!

Title: Re: What is the current option for the previous "Analysis from File"?
Post by: Anders Blom on March 9, 2024, 00:54

Good question, happy that we get a chance to answer it here for the benefit of all users.

• Start we a fresh empty workflow in the Workflow Builder
• Insert a "Load from file" block from the Algorithms group and double-click the inserted block to open it
• Click the button "Load from file" and select the file and object in the file that you want to read in
• Close the "Load from file" widget
• Now you can add any analysis you want to the script. Usually it's automatically connected to the loaded object, if not (some analysis takes multiple input configurations) you can connect them manually by clicking the little colorful icons on the right (next to the red warning badge that appears in these situations).

I didn't make screenshots as I hope it's clear already but let me know if you need more guidance.

Title: Re: What is the current option for the previous "Analysis from File"?
Post by: db.dorotka on August 27, 2024, 14:23

Hello,

I'm currently using the latest version of QuantumATK and I'm trying to use previous calculations as a starting point. I've followed the instructions provided, but when I added the "Load from file" block and selected my results file from the previous DFTB calculations, I encountered an error that said:

Traceback (most recent call last):
  File "zipdir/NL/GUI/Workflow/Editors/Algorithm/LoadBlockEditor.py", line 135, in _onLoadClicked
  File "zipdir/NL/GUI/Workflow/Blocks/Algorithm/LoadBlock.py", line 180, in updateFromObject
  File "zipdir/NL/GUI/Workflow/ContextDefinitions/ConfigurationDefinitionStore.py", line 191, in fromDefinition
  File "zipdir/NL/GUI/Workflow/ContextDefinitions/ConfigurationDefinitionStore.py", line 595, in storeFromCalculatorDefinition
  File "zipdir/NL/GUI/Workflow/ContextDefinitions/SemiEmpiricalCalculatorDefinitionStore.py", line 63, in fromDefinition
  File "zipdir/NL/GUI/Store/Store.py", line 269, in __init__
  File "zipdir/NL/GUI/Store/Store.py", line 308, in update
  File "zipdir/NL/GUI/Store/Store.py", line 617, in _set
  File "zipdir/NL/GUI/Store/Fields.py", line 1715, in validate
NL.ComputerScienceUtilities.Exceptions.NLValueError: The spin_type field must be one of [None, <class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.Unpolarized'>, <class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.SpinOrbit'>], was <class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.Polarized'>.

I was unable to load my file, so I can't perform any further calculations. Do you have a solution to this issue?

Thank you in advance

Title: Re: What is the current option for the previous "Analysis from File"?
Post by: Anders Blom on August 31, 2024, 00:04

You might need to share the file and the script which generated it, else it's really hard to check.