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Internal coordinate darting

Open sgill2 opened this issue 7 years ago • 2 comments

This PR aims to incorporate internal coordinate darting moves with the existing set of moves in BLUES.

Things that still need to be done:

  1. [x] Improve docstrings
  2. [x] Clean up code
  3. [x] Add tests

sgill2 avatar Aug 01 '17 21:08 sgill2

@nathanmlim This should be ready for review.

sgill2 avatar May 22 '18 18:05 sgill2

Codecov Report

Merging #92 into master will decrease coverage by 1.36%. The diff coverage is 55.15%.

@@            Coverage Diff             @@
##           master      #92      +/-   ##
==========================================
- Coverage   59.53%   58.17%   -1.37%     
==========================================
  Files           7       15       +8     
  Lines        1478     3008    +1530     
  Branches      266      611     +345     
==========================================
+ Hits          880     1750     +870     
- Misses        498     1070     +572     
- Partials      100      188      +88
Impacted Files Coverage Δ
blues/__init__.py 100% <ø> (ø) :arrow_up:
blues/version.py 0% <0%> (ø)
blues/moves.py 58.7% <100%> (+0.52%) :arrow_up:
blues/moldart/__init__.py 100% <100%> (ø)
blues/integrators.py 91.48% <100%> (+0.47%) :arrow_up:
blues/simulation.py 72.52% <32.35%> (-2.81%) :arrow_down:
blues/reporters.py 46.37% <37.5%> (+7.14%) :arrow_up:
blues/settings.py 55.76% <40%> (ø) :arrow_up:
blues/moldart/darts.py 53.89% <53.89%> (ø)
blues/moldart/move.py 58.81% <58.81%> (ø)
... and 15 more

codecov[bot] avatar Sep 27 '18 18:09 codecov[bot]