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Adding CG PyRosetta analysis example (SC Size experiment) #33

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@tlfobe tlfobe commented Apr 2, 2021

Pull request to add analysis scripts for the SC size experiment.

Currently generates:

  • Energy trajectory plots
  • Cluster energy distributions
  • Energy vs RMSD violin plots
  • Energy vs RMSD scatter plots

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tlfobe commented Apr 8, 2021

@cwalker7 I saw this most recent set of tests failed because of a package version conflict (I think?) Looks like your last PR also got canceled because of this

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cwalker7 commented Apr 8, 2021

Yeah I also noticed that the test environment didn't install - it seems to be specific to the python 3.8 version, since the 3.6 and 3.7 tests made it past the conda setup step

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codecov bot commented May 5, 2021

Codecov Report

Merging #33 (a10a351) into master (afdd2a4) will decrease coverage by 0.21%.
The diff coverage is n/a.

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tlfobe commented Jul 1, 2021

A couple of To Do's here:

  • Set up parallelized versions of current analysis scripts
    • Adding flags for using scikit learn clustering in parallel
  • Setup workflow operations for running simulations analysis using Signac (if possible)
    • Write init file defining the condensed parameter space (just 1D set of parameters from the original scan, not replicas)
    • How do we store clustering results between flow operations?
    • Write flow operations for each of the analyses (or all of them)

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