Fix real time mbar disabling appending uncorrelated endstates #979
Conversation
ijpulidos
added this to the 0.10.0 Enhanced CLI with more stable input/output formats milestone
|
Minimization is needed so far, but we will have to look into this in more detail in the future. |
| @@ -29,11 +27,11 @@ def __init__(self, *args, hybrid_factory=None, **kwargs): | |||
| self._hybrid_factory = hybrid_factory | |||
| super(HybridCompatibilityMixin, self).__init__(*args, **kwargs) | |||
|
|
|||
| def setup(self, n_states, temperature, storage_file, minimisation_steps=100, | |||
There was a problem hiding this comment.
Did you say you had to keep minimisation_steps, or is this just unused?
There was a problem hiding this comment.
You are right, this was not being used, but I think it doesn't hurt to have it back, because it could actually break existing code if we don't.
There was a problem hiding this comment.
Yes, you are right. It wasn't being used but we should add it back since it could break currently existing code.
|
CC #978 for the creation of endstates issue. We have to consider re-enabling this once we refactor the |
…eralab/perses into fix-online-mbar-disabling-endstates
|
Looks good, thanks! |
|
Cool, once things pass we can merge this into main, then I'll update my cli branch. Once that is done I'll get that docker image built. |
Description
In order to have the real time analysis YAML output with estimates for MBAR calculations and performance of the simulation, we had to disable uncorrelated end states creation.
Minor clean up: No minimization needed for
HybridCompatibilityMixin.Motivation and context
Resolves #916
How has this been tested?
tested locally. Waiting for benchmarks runs for real-case performance testing.
Change log