Appropriately handle omm_states that don't have parameter derivatives

ADicksonLab / wepy

Weighted Ensemble simulation framework in Python

https://adicksonlab.github.io/wepy/index.html

MIT License

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Closed alexrd closed 7 months ago

alexrd commented 7 months ago

Turns it off by default, introduces a flag to OpenMMRunner that can turn it on.

alexrd commented 7 months ago

Somewhat addresses #117

salotz commented 7 months ago

@alexrd I have a more comprehensive solution. I'd rather not introduce that extra flag to the API. I'll try to make the MR this week.