jdrusso / msm_we

History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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Allow haMSM plugin to use a pre-saved haMSM #23

Open jdrusso opened 2 years ago

jdrusso commented 2 years ago

The haMSM plugin must construct an haMSM from scratch every time it runs. If you're re-running from, for example, a run with a failed optimization, then you might want to save/restore the built haMSM to save time

Add an optional flag that will save the constructed haMSM, and attempt to reload from an existing one if it exists