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Update global uncertainty module to work with MUQ 2#1738

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amarkpayne merged 8 commits into
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muq2
Dec 10, 2019
Merged

Update global uncertainty module to work with MUQ 2#1738
amarkpayne merged 8 commits into
masterfrom
muq2

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@mliu49

@mliu49 mliu49 commented Oct 1, 2019

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Motivation or Problem

The global uncertainty module of RMG previously used MUQ 1, relying on a semi-functional conda binary which only worked on Linux. MUQ 1 has since been deprecated in favor of MUQ 2.

Instead of updating the MUQ 1 binary to work with Python 3, I instead chose to build a new MUQ 2 binary from scratch.

Description of Changes

This PR implements Python 3, RMG py3, and MUQ 2 transition changes in the rmgpy.tools.globaluncertainty module (renamed from rmgpy.tools.muq).

This also updates the related IPython notebook.

Note: This is currently based on #1735.

Testing

I have run a couple of examples and the IPython notebook, so everything appears to be working.

I have not yet done any benchmarks to see if the results are the same as before.

To Do

  • Compile mac binaries and test on mac

@mliu49 mliu49 self-assigned this Oct 1, 2019
@mliu49 mliu49 mentioned this pull request Oct 1, 2019
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@codecov

codecov Bot commented Oct 1, 2019

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Codecov Report

Merging #1738 into master will decrease coverage by <.01%.
The diff coverage is 7.55%.

Impacted file tree graph

@@            Coverage Diff            @@
##           master   #1738      +/-   ##
=========================================
- Coverage    44.2%   44.2%   -0.01%     
=========================================
  Files          83      83              
  Lines       21533   21529       -4     
  Branches     5645    5644       -1     
=========================================
- Hits         9519    9517       -2     
+ Misses      10961   10945      -16     
- Partials     1053    1067      +14
Impacted Files Coverage Δ
rmgpy/rmg/input.py 42.64% <ø> (ø) ⬆️
rmgpy/rmg/main.py 21.62% <0%> (ø) ⬆️
rmgpy/tools/globaluncertainty.py 7.72% <7.72%> (ø)
rmgpy/data/statmech.py 42.2% <0%> (ø) ⬆️
rmgpy/rmg/pdep.py 12.21% <0%> (ø) ⬆️
arkane/kinetics.py 12.14% <0%> (ø) ⬆️
rmgpy/data/kinetics/family.py 49.06% <0%> (ø) ⬆️
rmgpy/statmech/ndTorsions.py 59.78% <0%> (ø) ⬆️
rmgpy/yml.py 15.71% <0%> (ø) ⬆️
arkane/sensitivity.py 10% <0%> (ø) ⬆️
... and 2 more

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@mjohnson541 mjohnson541 left a comment

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This looks mostly fine to me. Doesn't the documentation need updated as a result of the uncertainty option changes?

@amarkpayne amarkpayne left a comment

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A couple of minor things, but the notebook appears to work as promised, so I think this is mostly good to go. I also think that the documentation might need updating. In the future, we should also add some unit tests for the global uncertainty module

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@mliu49
mliu49 force-pushed the muq2 branch 2 times, most recently from 580a9df to 924a1c4 Compare December 9, 2019 18:40
Comment thread documentation/source/users/rmg/input.rst Outdated
@amarkpayne

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Everything except the extraneous character in the docstring looks good. Rebase and I'll merge

@mliu49

mliu49 commented Dec 9, 2019

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Rebased.

@amarkpayne
amarkpayne merged commit 0d63c33 into master Dec 10, 2019
@amarkpayne
amarkpayne deleted the muq2 branch December 10, 2019 02:05
@amarkpayne

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Thanks for the PR @mliu49 !

This was referenced Dec 13, 2019
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3 participants