SSAGESLabs / PySAGES

Python Suite for Advanced General Ensemble Simulations
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Making Metadynamics compatible with restart API #268

Open yzjin opened 1 year ago

yzjin commented 1 year ago

Currently the Metadynamics method only supports static number of gaussians (code) as the length of the states are determined at the initialization. In cases where a metadynamics simulation has been restarted, no new gaussians will be recorded. Furthermore, such error will fail silently. Given that creating arrays with variable length is hard in Jax, I think there can be several ways to make it compatible:

pabloferz commented 1 year ago

Thanks @yzjin! We could handle this as a documentation issue for the time being, so let's try to get a fix for the first option. But, I do agree that it would be nice to handle the second case as well.