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@@ Coverage Diff @@
## main #1225 +/- ##
==========================================
+ Coverage 65.44% 65.47% +0.03%
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Files 327 327
Lines 46321 46337 +16
Branches 19688 19678 -10
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+ Hits 30314 30339 +25
Misses 13475 13475
+ Partials 2532 2523 -9
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MSVC couldn't resolve the constructor overloads for StickingRate and InterfaceRate when they contained default arguments, so those had to be separated out explicitly.
ischoegl
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Mar 22, 2022
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@speth ... thank you for the simplifications / fixes! While I'm sad to see BulkRate<> go, there really isn't a need after all. Not introducing Arrhenius3 is certainly a big upside here!
I also ran tests comparing this to main and there is no perceptible speed difference. On my machine, typical values are:
In [2]: %run custom_reactions.py
Average time of 100 simulation runs for 'gri30.yaml' (CH4)
- New framework (YAML): 88.36 ms (T_final=2736.60)
- One Python reaction: 95.85 ms (T_final=2736.60) ... +8.47%
- Old framework (XML): 91.95 ms (T_final=2736.60) ... +4.06%
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This is just some additional cleanup, mostly related to kinetics / reactions, as a follow-on to #1223.
Changes proposed in this pull request
BulkRatetemplate class (thanks to the main capabilities being folded intoArrheniusBase)PlogRate::setRateParametersmethod -setParametersandsetRatesprovide a full interface.Kineticsand throw an exception if not__unconvertible__flaglogBoltz_PlanckandPlanck_bar.Arrhenius3-- this is now just directlyArrheniusRateChecklist
scons build&scons test) and unit tests address code coverage