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malramsay64 / statdyn-analysis

Collection of tools for the statistical dynamics analysis of Molecular Dynamics trajectories.
MIT License
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ENH Command line flag for dynamics of linear trajectories #15

Closed malramsay64 closed 6 years ago

malramsay64 commented 6 years ago

The default method of computing the dynamics quantities is using the exponential step method which I have been using for the output files. This adds support for iterating through a linear series of configurations. This performs no checks that the user is doing something sensible.

codecov[bot] commented 6 years ago

Codecov Report

Merging #15 into master will increase coverage by 0.13%. The diff coverage is 94.11%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #15      +/-   ##
==========================================
+ Coverage   81.02%   81.15%   +0.13%     
==========================================
  Files          16       16              
  Lines        1196     1210      +14     
==========================================
+ Hits          969      982      +13     
- Misses        227      228       +1
Impacted Files Coverage Δ
src/sdanalysis/util.py 87.5% <ø> (-0.5%) :arrow_down:
src/sdanalysis/read.py 91.95% <100%> (+0.59%) :arrow_up:
src/sdanalysis/main.py 84.37% <80%> (-0.88%) :arrow_down:

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