Nosé–Hoover MD calculation by OCPcalculator

Hi OCP team,

I would like to use the OCPcalculator and ASE’s NPT() to perform MD calculations for Nosé–Hoover heat baths. But I’m getting the following error:

PropertyNotImplementedError: stress property not implemented

Is it impossible to do such a calculation with OCPcalculator?


Hi -

Unfortunately our current OCP models only make energy and force predictions, so anything requiring stress calls is currently not supported.

However, this is something we are starting to look into for our models and hopefully we have results to share in the future.

Sorry for the inconvenience