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Making Metadynamics compatible with restart API #268
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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. |
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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:ngaussians
when initializing theMetadynamics
object. No more code is required in such cases, but the docstring needs to be edited to make it compatible to current design.ngaussians
that is provided by the user, and return it as the new state.The text was updated successfully, but these errors were encountered: