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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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Improve the computation of relaxations #43

Closed malramsay64 closed 6 years ago

malramsay64 commented 6 years ago

This updates the relaxation computations to be compatible with the newer method of calculating the dynamics quantities. This change makes everything more robust to running on multiple cores simultaneously or making this into a distributed job.

As part of this updated there is a significant improvement to the testing of functions, in particular ensuring the relaxations can be calculated from the output of the dynamics. This should avoid further issues with updates to either system.

Fixes #41

codecov[bot] commented 6 years ago

Codecov Report

Merging #43 into master will increase coverage by 2.75%. The diff coverage is 98.3%.

Impacted file tree graph

@@            Coverage Diff            @@
##           master     #43      +/-   ##
=========================================
+ Coverage   80.45%   83.2%   +2.75%     
=========================================
  Files          18      18              
  Lines        1310    1334      +24     
=========================================
+ Hits         1054    1110      +56     
+ Misses        256     224      -32
Impacted Files Coverage Δ
src/sdanalysis/util.py 89.74% <ø> (ø) :arrow_up:
src/sdanalysis/relaxation.py 97.32% <100%> (+18.28%) :arrow_up:
src/sdanalysis/main.py 86.11% <85.71%> (+10.6%) :arrow_up:
src/sdanalysis/dynamics.py 84.02% <0%> (+0.51%) :arrow_up:
src/sdanalysis/read.py 94.56% <0%> (+3.8%) :arrow_up:

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