Code

Remove pymbar#268

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CalCraven merged 10 commits intomosdef-hub:mainmosdef-hub/reproducibility_study:mainfrom CalCraven:remove_pymbarCalCraven/reproducibility_study-1:remove_pymbarCopy head branch name to clipboardDec 6, 2024

+1,083-1,048

Commits

Commits on Oct 21, 2024

• remove pymbar from analysis methods

  CalCraven

  committed
  2b08de0

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Commits on Oct 23, 2024

• Fix project_analysis to always use no pymbar

  CalCraven

  committed
  f105e43

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Commits on Oct 27, 2024

• updated main project figures and csv files with no pymbar data, and used redone mcccs log-npt.txt files

  CalCraven

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  3b13f76

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Commits on Nov 4, 2024

• Updated figures to reflect no pymbar equilibration

  CalCraven

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  7d0b0de

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Commits on Nov 8, 2024

• Update discussion figures to be certain no pymbar data is included

  CalCraven

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  f581bc5

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• Remake all figures and improve plotting functionality for all discussion and comparison figures

  CalCraven

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  6db8d49

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• Fix and update the plots comparing the bond distributions of flexible and fixed OH

  CalCraven

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  67bf616

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• Turn off pymbar in lrc subproject

  CalCraven

  committed
  a0b29e4

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• Turn on monte carlo override to remove pymbar averaging for md engine data

  CalCraven

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  2ef09ab

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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