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Commits on Jul 22, 2017

• fix a bug in the all zeros check in the alchemical analysis to let the calculation continue if there is only TI data

  

  sliu

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  sliu

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Commits on Mar 14, 2017

• Merge pull request MobleyLab#100 from mrshirts/master

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  davidlmobley

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• Merge branch 'master' of https://github.com/MobleyLab/alchemical-analysis

  mrshirts

  committed
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• Remove weird line that doesn't affect results but causes crash.

  mrshirts

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Commits on Feb 21, 2017

• Merge pull request MobleyLab#99 from mrshirts/master

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  davidlmobley

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• Fix in handling uncorrelated states:

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  mrshirts

  committed
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• Fixed issues where the number of files was less than the the number

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  mrshirts

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Commits on Feb 17, 2017

• skiprows is deprecated -- changing to skip_header for numpy >= 1.11

  mrshirts

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Commits on Oct 13, 2016

• Merge pull request MobleyLab#93 from mrshirts/master

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  davidlmobley

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• Fix for when expanded ensemble files don't have samples in all states

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  mrshirts

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Commits on Feb 25, 2016

• Merge pull request MobleyLab#82 from MobleyLab/xvg-backups

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  davidlmobley

  committed
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• Will now only make backups of corrupt xvgs

  

  Nathan

  committed
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• Merge pull request MobleyLab#80 from MobleyLab/zeroxvg

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  davidlmobley

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Commits on Feb 24, 2016

• Corrected typo in function name in zeroxvg

  

  Nathan

  committed
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• Merge pull request MobleyLab#79 from MobleyLab/MBAR-fix

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  davidlmobley

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• Merge pull request MobleyLab#78 from MobleyLab/zeroxvg

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  davidlmobley

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• Silenced warning message for setting statistical inefficiencyto 1, will print multiple times during call to dF_t

  

  Nathan

  committed
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• Change errors to 0 when MBAR gives nan

  

  Nathan

  committed
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• Fixed bug with MBAR where error total was not correct

  

  Nathan

  committed
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• Added pymbar workaround for when cannot compute statistical inefficiency, set g=1

  

  Nathan

  committed
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• Added function to generate dF_t.txt with all 0s when input data is all 0s

  

  Nathan

  committed
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Commits on Feb 18, 2016

• Added function call to correct corrupted xvgs

  

  Nathan

  committed
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• Changed condtion to check if either dhdlt OR u_klt is all zeroes

  

  Nathan

  committed
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• Cleaned up unnecessary lines

  

  Nathan

  committed
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• Function to write out results.txt file when input data contains all 0s

  

  Nathan

  committed
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Commits on Feb 11, 2016

• Merge pull request MobleyLab#76 from MobleyLab/issue69

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  davidlmobley

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Commits on Feb 9, 2016

• Merge branch 'master' of https://github.com/MobleyLab/alchemical-analysis into issue69

  davidlmobley

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• Merge pull request MobleyLab#77 from wesbarnett/revert-74-revert-73-master

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  davidlmobley

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• Revert "Revert "Fix setup.py so only main executable goes in bin and put version check in setup.py""

  wesbarnett

  committed
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• Fixing issue 69, which was related to attempting to interpolate splines for lambda values which aren't changing. A more cosmetic issue still remains to be resolved separately.

  davidlmobley

  committed
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• Update doc string for -g

  davidlmobley

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• Merge pull request MobleyLab#74 from MobleyLab/revert-73-master

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  davidlmobley

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• Revert "Fix setup.py so only main executable goes in bin and put version check in setup.py"

  davidlmobley

  committed
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• Merge pull request MobleyLab#73 from wesbarnett/master

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Commits on Feb 8, 2016

• update with pymbar veresion requirement

  

  James W. Barnett

  committed
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