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I believe this to be a bug with Avogadro:
My computer recently upgraded to Avogadro1.100.0 and now I cannot open ORCA out files. Avogadro attempts to read the file but never opens it. I am currently running ORCA 5.0. I don’t get an error message, only the program is in a loop that never opens the file.
Environment Information
Avogadro version:1.100.0
Operating system and version: Windows 11
Expected Behavior
Actual Behavior
Steps to Reproduce
Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)
- file:///C:/EtdithioneAR-B3LYPNa.out
Without uploading the file, there’s not much I can do to help.
You mention Windows - can you try a nightly build: Install — Avogadro 1.100.0 documentation
I did try the download nightly build but keep getting the following error:
I used pastebin but only the text from the output could be attached. I am happy to have suggestions. thanks so much!
Here is a dropbox link to the .out file from Orca5.0:
Are you installing when you have Avogadro2 open? That would be why the files cannot be written during install.
Thank you for the suggestion! That did the trick! I am able to open the output files now.
That particular file may have some issues. There’s a known bug with reading open-shell / radical output files from ORCA - reported by @brockdyer03
I have not had time to sort through the particular issue. It’s clearly hitting something with the orbital parsing with open-shell calculation output.
