Code

Pymbar 3 4#659

Code

Merged

mikemhenry merged 37 commits intomainchoderalab/openmmtools:mainfrom pymbar-3-4choderalab/openmmtools:pymbar-3-4Copy head branch name to clipboardMar 17, 2023

+145-62

Commits

Commits on Nov 21, 2022

• Make compatible with pymbar 3 and 4

  mattwthompson

  committed
  6a2a437

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• Try a different syntax

  mattwthompson

  committed
  2d9e21f

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• Fix syntax

  mattwthompson

  committed
  8d36afe

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Commits on Feb 3, 2023

• Merge branch 'main' into pymbar-3-4

  mikemhenry

  authored
  29c37ba

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Commits on Feb 6, 2023

• Update openmmtools/multistate/multistateanalyzer.py

  Show description for dc1d0d6
  

  mikemhenry

  and

  ijpulidos

  authored
  dc1d0d6

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• fix pymbar install step

  mikemhenry

  committed
  0c35588

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Commits on Feb 14, 2023

• Update .gitignore

  mattwthompson

  committed
  e4b21fc

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• Merge remote-tracking branch 'origin/pymbar-3-4' into pymbar-3-4

  mattwthompson

  committed
  107314a

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• Update workflow

  mattwthompson

  committed
  21b1696

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Commits on Feb 20, 2023

• Merge branch 'main' into pymbar-3-4

  mikemhenry

  authored
  fcd2cfe

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Commits on Mar 13, 2023

• Merge branch 'main' into pymbar-3-4

  mikemhenry

  authored
  a976d7b

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Commits on Mar 14, 2023

• Merge branch 'main' into pymbar-3-4

  mikemhenry

  authored
  e8284d3

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• set env name to match file

  mikemhenry

  committed
  a151b48

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• fix package spec

  mikemhenry

  committed
  29726a7

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• remove pymbar pin in envs

  mikemhenry

  committed
  60c5a25

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• Remove unused import

  mikemhenry

  committed
  abddeab

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• 🧙magic import fixes pymbar 3 🧙

  mikemhenry

  committed
  96f0f2a

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• fix matrix

  mikemhenry

  committed
  d474bd1

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Commits on Mar 15, 2023

• fix missing statistical_inefficiency conversion and raise an exception so we can figure out what we are trying to catch

  mikemhenry

  committed
  d393000

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• missed a doc string

  mikemhenry

  committed
  30988ef

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• forgot to actually change the name

  mikemhenry

  committed
  9f5dbe8

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• add note so we can figure out when this error can happen in the wild

  mikemhenry

  committed
  65688a0

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• lets try and see what excpetions we might be throwing

  mikemhenry

  committed
  c74d34d

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• catught a few more api changes

  mikemhenry

  committed
  8a9c867

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• consolidate all pymbar imports now

  mikemhenry

  committed
  1c341e8

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• Support for both pymbar 3 and 4 in test function

  ijpulidos

  committed
  08c3ff3

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• Merge branch 'pymbar-3-4' of github.com:choderalab/openmmtools into pymbar-3-4

  ijpulidos

  committed
  59677e3

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• Merge branch 'main' into pymbar-3-4

  ijpulidos

  authored
  a47c886

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• looks like they should be attribute errors

  mikemhenry

  committed
  bd72c24

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• log excpetion thrown

  mikemhenry

  committed
  5c77b50

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• wrap EXP/exp in function to handle different return types

  mikemhenry

  committed
  83e0cd1

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• fix syntax error on raising exception

  mikemhenry

  committed
  8d5d840

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• fix typo in function

  mikemhenry

  committed
  0377477

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• trim down matrix and update actions/checkout to v3

  mikemhenry

  committed
  c227bd1

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• see if this magicly fixes the mac builds

  mikemhenry

  committed
  0b49bf6

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• looks like the problem is elsewhere

  mikemhenry

  committed
  8014c35

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• Pinning hdf5 version. Possible fix for macOS CI.

  ijpulidos

  committed
  1cdf490

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