Crash when re-opening a molecule with electron density

brockdyer03 · January 8, 2025, 2:13pm

Environment Information

Avogadro version: 1.99.0-164-g1e548d5 (nightly from 1/7)
Operating system and version: Windows 11 Version 10.0.26100

Behavior

Rendering the electron density of a molecule then switching to a different molecule and back causes a crash.

Steps to Reproduce

Used an ORCA output (any work, I included one that is not too large) in Av2 to render the electron density (automatic resolution, light smoothing, isosurface value 0.03 default), then switched to an empty molecule, and upon switching back a crash should occur. It is consistently reproducible for me, although occasionally the crash takes slightly longer and may require switching tabs again.

I’ve tested with 2 different outputs, both cause the crash. Having electrostatic potential coloring and not having it still causes a crash. I’ve also tried turning off mesh rendering before switching and it still crashes.

TMS.tar.gz (3.3 MB)

ghutchis · January 8, 2025, 3:24pm

Thanks, I’ll take a look later today.

To be sure, it’s:

create an electron density surface
switch to an empty molecule
switch back
crash

brockdyer03 · January 8, 2025, 4:00pm

So fun fact, it is actually much more widespread than I thought.

So, it seems that if I open up an output and then switch to another molecule (empty or not) then switch back it’ll crash. No rendering required, switching back to the output will always crash it. Similarly, if I don’t switch back at all and just re-click on the molecule’s tab it will also crash.

ghutchis · January 9, 2025, 1:49am

The good news is that while I can’t reproduce on my Mac, I was able to get it to crash on Ubuntu in the debugger. (Weirdly on my Mac, the MO window didn’t open either )

Anyway, now that I have a backtrace, it should be an easy fix - testing on Ubuntu in a bit.

ghutchis · January 9, 2025, 2:10am

github.com/OpenChemistry/avogadrolibs

Avoid crash in orbitals when switching molecules

OpenChemistry:master ← ghutchis:avoid-orbital-switch-crash

opened 02:10AM - 09 Jan 25 UTC

ghutchis

+3 -7

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