Closed alongd closed 1 year ago
Merging #609 (e6628a0) into main (b7fc76f) will increase coverage by
0.00%
. The diff coverage is100.00%
.
@@ Coverage Diff @@
## main #609 +/- ##
=======================================
Coverage 72.17% 72.17%
=======================================
Files 97 97
Lines 25559 25560 +1
Branches 5390 5390
=======================================
+ Hits 18446 18449 +3
+ Misses 5754 5753 -1
+ Partials 1359 1358 -1
Impacted Files | Coverage Δ | |
---|---|---|
arc/reaction.py | 68.85% <100.00%> (ø) |
|
arc/reaction_test.py | 78.24% <100.00%> (+0.03%) |
:arrow_up: |
... and 1 file with indirect coverage changes
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The
get_element_mass
method in Reaction iterates through the elements of the reactants and returns the mass of the respective elements. However, it doesn't take into account that when a reaction has two identical reactant (e.g.,OH + OH <=> H2O2
), ARC only stores one instance of the reactant species to avoid running duplicate identical QM jobs. This method was fixed and it uses now theget_reactants_and_products
method that considers identical reactants/products. A test was added.