Can't open a .out file in 1.98.0

[brockdyer03]

I believe this to be a bug with Avogadro

Environment Information

Avogadro version: 1.98.0
Operating system and version: Windows 11 Version 10.0.22621

Expected Behavior

Orca output as output.out should be opened and readable.

Actual Behavior

Avogadro presents an error, "The file name contains invalid characters. Please choose another file name.

Steps to Reproduce

Open Avogadro 1.98.0, select option “Open…” and use attached file, or any output file from a geometry optimization from Orca version 5.0.4.

OrcaFiles

[ghutchis]

@brockdyer03

Avogadro presents an error, "The file name contains invalid characters. Please choose another file name.

That’s weird. The new release has a filter to avoid saving to filenames that Windows doesn’t like (e.g., CON) but it shouldn’t change what it reads.

I’ll take a look.

[ghutchis]

@ghutchis

I’ll take a look.

Well, I can get it to read myself, but your files manage to get the Orca reader to crash in fun ways.

[brockdyer03]

That sounds like fun, what did you do to get it to read? Every time I have installed avogadro 1.98 i get different errors, first it was about not being able to locate the file openbabel-3.dll which seemed weird, but then I manually installed openbabel and it gave this error

[ghutchis]

@brockdyer03

That sounds like fun, what did you do to get it to read?

Oh, it’s a bug in reading the MO. Basically, Orca outputs pz, px, py, and Avogadro expects px, py, pz … and it’s crashing when doing the reordering.

@brockdyer03

first it was about not being able to locate the file openbabel-3.dll which seemed weird,

Do you have a screenshot of the exact error message? I think the openbabel-3.dll on Windows doesn’t get the path set up quite right and I’ve been trying to track that one down. (There was a similar problem on Mac.)

[brockdyer03]

I don’t have the image sadly, but if I recall correctly it just said something like, “Failed to run openbabel.exe, file openbabel-3.dll not found.”

[ghutchis]

@brockdyer03

openbabel-3.dll not found

Oh! Hopefully that should be easy to fix. Thanks.

[ghutchis]

@ghutchis

Oh! Hopefully that should be easy to fix. Thanks.

Okay, I think the nightly build for Windows should fix the missing DLL and the crash:

I haven’t had a chance to check the orbitals, but at the least it reads the files and gives you triple bonds in your cyano ligands.

[brockdyer03]

Is that the output from Ru-CN-Ru-Attempt2Real.out or is it from Ru-CN-Ru-Optimized.out? The file Attempt2Real is the one with the funky geometry read from Avogadro 1. I’ve included an image of the readout of Attempt2Real.

[brockdyer03]

The new build worked a treat, but the structure is still botched. I am going to assume that it is a problem with the ORCA optimization cycles, I’ll check some more literature and see if there is something I can do.