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June 2019 Training reaction fixing hackathon #340

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@mjohnson541 mjohnson541 commented Jun 16, 2019

Hackathon had two objectives:

  1. Remove unreasonable high rates that prevented us from setting a bounds on rates within each family for filtering
  2. Remove unnecessary duplicate reactions from the database

Emergent considerations:
Removing GAV estimate training reactions
Removing training reactions with small temperature ranges

Once this PR is ready to be merged remember to remove the filter threshold caps in RMG-Py. The cap values are the old filter threshold values and introduced to avoid slowdown of RMG if the "high-pressure" Arrhenius fits are unreasonably high based on the current RMG-database master.

mjohnson541 and others added 30 commits June 13, 2019 13:19
Fixed database label issue for:
Family = H_Abstraction, Species = NH3, NH2
Fixed database label issue for:
    Family = H_Abstraction, Species = CH4, CH3
Fixed database label issue for:
    Family = H_Abstraction, Species = H2O, OH
Fixed database label issue for:
        Family = Disproportionation, Species = CH3
… the highest rates per reaction family for unimolecular and bimolecular reactions at a discrete temperature.
…produce the highest rates per reaction family for unimolecular and bimolecular reactions at a discrete temperature.
Missing thermochemistry for species COOOC seems to be the problem
I deleted training reaction 824 because its reverse rate was above the
upper limit of the unimolecular reaction
Including all guesses and Aaron Vandeputte small GA method estimates
Especially because they were converted from rate rules and may not
match the original species they were estimated for
Reaction comment included actual species used in calculation
Conversion assumed incorrect species
Rank 10 entries removed in favor of Rank 5 and 4
…hat need to be checked for Intra_R_Add_Endocyclic.
…hat need to be checked and removed Collision Limit Violators in R_Addition_MultipleBond.
…hat need to be checked and removed Collision Limit Violators in R_Recombination.
@JacksonBurns JacksonBurns changed the base branch from master to main August 14, 2024 17:40
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6 participants