MobleyLab / blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
https://mobleylab-blues.readthedocs.io/en/latest
MIT License
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Changes for 0.2.3 release #154

Closed nathanmlim closed 6 years ago

nathanmlim commented 6 years ago

After numerous attempts of reverting/reseting the last botched PR that got merge committed without review, I just copied over the files again, which seems to now let me bring in the changes properly.

This PR does a number of things I've been working on lately, which includes:

codecov[bot] commented 6 years ago

Codecov Report

:exclamation: No coverage uploaded for pull request base (master@726d017). Click here to learn what that means. The diff coverage is 62.63%.

@@            Coverage Diff            @@
##             master     #154   +/-   ##
=========================================
  Coverage          ?   59.58%           
=========================================
  Files             ?        7           
  Lines             ?     1477           
  Branches          ?      266           
=========================================
  Hits              ?      880           
  Misses            ?      497           
  Partials          ?      100
Impacted Files Coverage Δ
blues/__init__.py 100% <100%> (ø)
blues/integrators.py 91.01% <100%> (ø)
blues/utils.py 49.07% <42.3%> (ø)
blues/settings.py 56.12% <46.42%> (ø)
blues/moves.py 58.18% <58.87%> (ø)
blues/reporters.py 39.23% <62.74%> (ø)
blues/simulation.py 75.32% <68.7%> (ø)
nathanmlim commented 6 years ago

@sukanyasasmal @davidlmobley Need an approving review before I can merge. The edits @sukanyasasmal aren't YAPF style convention, so I'll keep it as is.