Hello Avogadro Team,
I believe this to be a bug with Avogadro
Environment Information
Avogadro version: 1.2.0n
Operating system and version: Windows 10 version 1903 (build 18632.778)
Expected Behavior
I’m using Avogadro as a GUI interface for GAMESS, specifically to predict FTIR spectra. I’m using the input files generated by Avogadro to allow for easier processing with GAMESS. Avogadro should consume the .log files created by GAMESS and allow for visualization of frequency data generated in GAMESS.
Actual Behavior
GAMESS accepts the Avogadro input file and does the frequency calculations successfully. However, when I try to import the .log file from GAMESS into Avogadro to do visualization of the predicted spectra, Avogadro crashes instantly and does not give any reason for the crash. This happens with multiple molecules. Other processing types (HOMO/LUMO for example) work just fine and can be imported back into Avogadro successfully.
Steps to Reproduce
Create input file for GAMESS using Avogadro. The input file type should be for “Frequencies”
(the molecule doesn’t matter, try Ethylene for something fast and easy)
Process the file with GAMESS to get a .log file from GAMESS (see link below for my example files)
Use Avogadro to “Input --> Molecule File” the .long file from GAMESS
This should instantly crash the software.
Log files from GAMESS for testing are available here - https://www.dropbox.com/sh/7yay7cnyomwppzg/AABlirOQDH-lndrVwNgdPFsPa?dl=0