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Update evaluation of sampling efficiency in SampleContainer #443

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merged 4 commits into from
Dec 18, 2023

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kamronald
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@kamronald kamronald commented Dec 1, 2023

Normalize the sampling efficiency by number of samples saved, instead of the total number of MC iterations.

Summary

Major changes:

Changed the definition of sampling efficiency to be "# acceptances" / "# samples considered". For MC runs with sample thinning > 1, this becomes only an estimate for the true sampling efficiency, as we do not know the sampling efficiency of the discarded samples. However this estimate should be more accurate than the previous definition of sampling efficiency: "# acceptances" / "# total number of MC iterations"

Todos

If this is work in progress, what else needs to be done?

  • feature 2: ...
  • fix 2:

Checklist

  • All existing tests pass.
  • Tests have been added for any new features/fixes.
  • Docstrings have been added in the Google docstring format.

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Normalize by number of samples saved, not total number of MC iterations
@kamronald kamronald requested a review from lbluque December 11, 2023 02:00
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thanks @kamronald !

@lbluque lbluque merged commit b419e7d into CederGroupHub:main Dec 18, 2023
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@lbluque lbluque added the bug Something isn't working label Dec 18, 2023
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2 participants