Simon Lichtinger

Actually, sorry, this particular data was produced on CentOS Stream 8, using a miniconda3 install. I'm attaching the conda packages, as well as the workflow from which I ran. [conda_env_export_bespokefit.txt](https://github.com/openforcefield/openff-bespokefit/files/9100855/conda_env_export_bespokefit.txt)...

Thanks @jthorton . I will try running with HF and implicit solvent then. Since this takes hours to fail (if it does), and I feel a little bit shaky on...

So I've tried around with this now. Unfortunately, running the following python script: ``` from openff.bespokefit.workflows import BespokeWorkflowFactory from openff.toolkit.topology import Molecule from openff.qcsubmit.common_structures import QCSpec, PCMSettings from openff.bespokefit.executor import...

Thanks for the suggestion. It seems that indeed the 'auto' setting in the python script is what triggers the bug, it appears to run if I set a number of...