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Add NAMD IDWS dataset, lambda 1 -> 0, with interruptions and restarts #57

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merged 2 commits into from
Oct 6, 2021

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ttjoseph
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@ttjoseph ttjoseph commented Oct 6, 2021

@orbeckst This is the new test dataset to go along with my/@jhenin's changes to the alchemlyb NAMD parser

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codecov bot commented Oct 6, 2021

Codecov Report

Merging #57 (e518b7c) into master (3090d01) will increase coverage by 0.54%.
The diff coverage is 100.00%.

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@@            Coverage Diff             @@
##           master      #57      +/-   ##
==========================================
+ Coverage   88.88%   89.43%   +0.54%     
==========================================
  Files           9        9              
  Lines         135      142       +7     
==========================================
+ Hits          120      127       +7     
  Misses         15       15              
Flag Coverage Δ
unittests 89.43% <100.00%> (+0.54%) ⬆️

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Impacted Files Coverage Δ
src/alchemtest/namd/__init__.py 100.00% <100.00%> (ø)
src/alchemtest/namd/access.py 100.00% <100.00%> (ø)

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Please just add the data set to the docs in namd.rst and this is ready to go!

@orbeckst orbeckst self-assigned this Oct 6, 2021
@orbeckst orbeckst merged commit 342789b into alchemistry:master Oct 6, 2021
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orbeckst commented Oct 6, 2021

awesome, thank you!

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