OpenMM-ML wrapper

[peastman]

Very nice plugin! Would you be interested in exposing it through OpenMM-ML? It provides a standard interface for creating simulations with ML potentials. You just have to write two Python classes to implement the interface. See mlpotential.py for the generic interface and anipotential.py for an example of implementing a specific model. If you're interested I can help.

[dingye18]

Yeah, of course. We really enjoyed exposing DeepmdForce to OpenMM-ML.
Before integrating the DeepmdPlugin with OpenMM-ML, I need to build the conda packaging script and upload it to conda-forge chanel.
This way we can import DeepmdForce in dppotential.py. After packaging, we will submit a pull request to OpenMM-ML.
Any suggestions and comments on this plugin and PR are welcome.

(Sorry for delayed so long to reply this issue)

[dingye18]

To do for the integration of DeepmdPlugin and OpenMM-ML

• Conda packaging on the OpenMM-Deepmd Plugin
• Pull request for dppotential.py
• Documentation of the dppotential.py on OpenMM-ML.

[varun-go]

Is there a timeline for when this wrapper will be created? I am very interested in using it! Thanks

[dingye18]

Hope I can finish it within this week. Sorry for delayed so long......