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alchemistry / alchemtest

the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Add NAMD test set that contains restarts #55

Closed ttjoseph closed 3 years ago

ttjoseph commented 3 years ago

This is intended to test parsing of NAMD fepout files where a single window is split across multiple fepouts due to NAMD being interrupted and restarted.

I recognize this is fairly large (~1 MB). Comments and suggestions welcome.

ttjoseph commented 3 years ago

@orbeckst This goes along with PR: https://github.com/alchemistry/alchemlyb/pull/135

ttjoseph commented 3 years ago

@orbeckst Whoops, now fixed, thanks

codecov[bot] commented 3 years ago

Codecov Report

Merging #55 (960cb0c) into master (d106caf) will increase coverage by 0.60%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #55      +/-   ##
==========================================
+ Coverage   88.28%   88.88%   +0.60%     
==========================================
  Files           9        9              
  Lines         128      135       +7     
==========================================
+ Hits          113      120       +7     
  Misses         15       15
Flag Coverage Δ
unittests 88.88% <100.00%> (+0.60%) :arrow_up:

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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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