Closed alongd closed 1 year ago
Merging #612 (6e1dac2) into main (3ef2a75) will increase coverage by
0.00%
. The diff coverage is40.00%
.
@@ Coverage Diff @@
## main #612 +/- ##
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Coverage 72.15% 72.15%
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Files 97 97
Lines 25608 25612 +4
Branches 5408 5409 +1
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+ Hits 18477 18481 +4
Misses 5769 5769
Partials 1362 1362
Impacted Files | Coverage Δ | |
---|---|---|
arc/plotter.py | 27.45% <0.00%> (ø) |
|
arc/species/species.py | 71.50% <50.00%> (-0.07%) |
:arrow_down: |
... and 1 file with indirect coverage changes
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Here we add a new attribute to ARCSpecies,
include_in_thermo_lib
We already have an attribute calledcompute_thermo
, which will cause ARC not to process the species via statmech. The new attribute will make ARC compute thermo data, but it won't be included in the final RMG thermo library output. The rational is to facilitate a new T3 feature where species that participate in reactions we compute will not end up in the thermo library if their thermo data is already known to a satisfactory precision. However, for post-analysis purposes, it could still be beneficial to have the thermo data already process by ARC/Arkane.