Closed nateharms closed 4 years ago
Merging #66 into master will increase coverage by
0.03%
. The diff coverage isn/a
.
@@ Coverage Diff @@
## master #66 +/- ##
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+ Coverage 63.78% 63.82% +0.03%
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Files 27 27
Lines 4667 4567 -100
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- Hits 2977 2915 -62
+ Misses 1690 1652 -38
Impacted Files | Coverage Δ | |
---|---|---|
autotst/calculator/statmech.py | 70.96% <ø> (+3.44%) |
:arrow_up: |
autotst/calculator/statmech_test.py | 94.59% <ø> (-0.41%) |
:arrow_down: |
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Sorry, couldn't merge this at the moment, rebased and force pushed so once the tests pass, I'll merge in. Thanks for the review @davidfarinajr
After chatting with @davidfarinajr, it was brought to our attention that we were over-specifying information in our Arkane input files. Specifically:
Arkane will do all of this on its own. This PR removes those specifications in
statmech.py
and corresponding tests. My one question: would there be a time when we would want to specify these information instead of relying on parameters determined from Arkane?