Open
Description
Hello,
I noticed that in version 1.4.5 of autode conformer calculations are allowed to fail without killing the overall run: https://github.com/duartegroup/autodE/releases/tag/v1.4.5
I tried to use the new version on a job that had failed in the past because one of the xTB geometry optimisations was failing and autode was trying to get the energy, causing the program to stop.
Unfortunately the new version also fails for the exact same reason:
/autode/wrappers/XTB.py
raise CouldNotGetProperty(name="energy")
autode.exceptions.CouldNotGetProperty: Could not get energy.
Why is that? Does the user have to explicitly request these failures to be ignored via the configuration file, and if so, how?
Thank you!
Metadata
Metadata
Assignees
Labels
No labels