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Fix #346 #385

Merged
merged 5 commits into from
Aug 3, 2019
Merged

Fix #346 #385

merged 5 commits into from
Aug 3, 2019

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j-wags
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@j-wags j-wags commented Jul 16, 2019 •
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Summary

Status

  • Ready for review
  • Ready for merge

davidlmobley
davidlmobley approved these changes Jul 16, 2019
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Looks good to me, pending potential minor cleanup to doc strings.

openforcefield/utils/toolkits.py Outdated
Compute AM1BCC partial charges with OpenEye quacpac
Compute AM1BCC partial charges with OpenEye quacpac. This function will attempt to use
the OEAM1BCCELF10 charge generation method, but may print a warning and fall back to
normal OEAM1BCC if an error is encountered.
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Do you want to give a "such as" example for when this might occur?

Also, "may print a warning and fall back..." is a bit ambiguous. Does it only do this sometimes? Always? What triggers doing this/not doing it? If it's simple might be better to explain.

@j-wags j-wags mentioned this pull request Jul 17, 2019
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jchodera
jchodera approved these changes Jul 17, 2019
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Sounds like the best we can do for now!

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codecov-io commented Aug 2, 2019 •
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Codecov Report

Merging #385 into master will increase coverage by 0.03%.
The diff coverage is 100%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #385      +/-   ##
==========================================
+ Coverage   77.09%   77.12%   +0.03%     
==========================================
  Files          19       19              
  Lines        5448     5456       +8     
==========================================
+ Hits         4200     4208       +8     
  Misses       1248     1248
Impacted Files Coverage Δ
openforcefield/utils/toolkits.py 87.21% <100%> (+0.1%) ⬆️

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@j-wags j-wags merged commit 1cfcc5d into master Aug 3, 2019
@j-wags j-wags deleted the fix_oe_charge_assign branch August 3, 2019 00:05
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@davidlmobley davidlmobley davidlmobley approved these changes

@jchodera jchodera jchodera approved these changes

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Charge generation is failing
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@j-wags @codecov-io @jchodera @davidlmobley