run continues after setup_openmm fails

smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.

MIT License

11 stars 7 forks source link

Closed Whitford closed 3 months ago

Whitford commented 9 months ago

Here is an example:

Setup incomplete! GPUindex must be an integer, or "default". Given: Try rerunning setup_openmm again.

Since the sim can still run, we need to rethink this message and the impacts setup_openmm failing

Whitford commented 3 months ago

added numerous checks. see commit 34155fc