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BAR estimator #28

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ianmkenney opened this issue May 16, 2017 · 4 comments
Closed

BAR estimator #28

ianmkenney opened this issue May 16, 2017 · 4 comments
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@harlor
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estimators help wanted

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@ianmkenney
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Create a BAR estimator that:

  1. takes u_nk as an argument
  2. computes the free energy differences between each state along with their uncertainties
@ianmkenney ianmkenney self-assigned this May 16, 2017
@dotsdl
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dotsdl commented May 27, 2017

@ianmkenney can you open a PR with your current BAR implementation? I know it wasn't working quite right yet, but that would allow more eyes to have a look (namely, mine :D).

@orbeckst orbeckst mentioned this issue Feb 8, 2018
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@dotsdl dotsdl mentioned this issue Oct 19, 2018
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@davidlmobley davidlmobley mentioned this issue Dec 4, 2018
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@harlor
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harlor commented Dec 5, 2018

Some progress towards a working BAR estimator in alchemlyb was made in: #60

@orbeckst
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@harlor I am assigning this to you as you've been moving PR #60 forward.

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harlor commented Dec 14, 2018

BTW - Besides a review is there something else missing in the PR?

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@orbeckst @dotsdl @ianmkenney @harlor