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Parallel algorithms for MDAnalysis
https://www.mdanalysis.org/pmda/
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Parallel version of the new mdanalysis `hbond_analysis` function #113

Closed VOD555 closed 4 years ago

VOD555 commented 4 years ago

Fixes #95

Changes made in this Pull Request:

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codecov[bot] commented 4 years ago

Codecov Report

Merging #113 into master will increase coverage by 0.37%. The diff coverage is 100%.

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@@            Coverage Diff             @@
##           master     #113      +/-   ##
==========================================
+ Coverage   97.81%   98.19%   +0.37%     
==========================================
  Files          11       12       +1     
  Lines         642      776     +134     
  Branches       78       91      +13     
==========================================
+ Hits          628      762     +134     
  Misses          8        8              
  Partials        6        6
Impacted Files Coverage Δ
pmda/hbond_analysis.py 100% <100%> (ø)
pmda/parallel.py 98.5% <100%> (+0.01%) :arrow_up:

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orbeckst commented 4 years ago

~@VOD555 did you raise an issue for dealing with the missing bonds attribute in MDAnalysis itself?~

Sorry – just saw https://github.com/MDAnalysis/mdanalysis/issues/2396