-
Notifications
You must be signed in to change notification settings - Fork 141
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
hitting rate_rule with rank4 when training reaction valid #199
Comments
goldmanm
added a commit
to goldmanm/RMG-database
that referenced
this issue
Jul 18, 2017
this rate rule was conficting with a more sensible training reaction for the same node, so it was removed. This is described more in RMG-databases issue ReactionMechanismGenerator#199
goldmanm
added a commit
to goldmanm/RMG-database
that referenced
this issue
Jul 19, 2017
this rate rule was conficting with a more sensible training reaction for the same node, so it was removed. This is described more in RMG-databases issue ReactionMechanismGenerator#199
goldmanm
added a commit
that referenced
this issue
Aug 24, 2017
this rate rule was conficting with a more sensible training reaction for the same node, so it was removed. This is described more in RMG-databases issue #199
goldmanm
added a commit
that referenced
this issue
Feb 8, 2018
this rate rule was conficting with a more sensible training reaction for the same node, so it was removed. This is described more in RMG-databases issue #199
goldmanm
added a commit
that referenced
this issue
Feb 8, 2018
this rate rule was conficting with a more sensible training reaction for the same node, so it was removed. This is described more in RMG-databases issue #199
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
I encountered this potential issue when deciding precedence of rate rules and training reactions.
This reaction C=C + C=C[CH2] -> C=CCC[CH2] hits node [Cds-HH_Cds-HH;CsJ-CdHH] in R_Addition_MultipleBond. For this reaction & node, there is a training reaction for it, and two rate rules. If none of the atoms are isotopically labeled, it obtains the training reaction. If an atom is labeled, then it gets the rate rule (which is all as expected).
The rate rule with higher rank of 4 has the comment "Aaron Vandeputte GAVs CBS-QB3", which leads me to think it should be less trusted than the training reaction. However, the algorithm uses the rank 4 rate rule instead of the training reaction, which does not seem like the ideal kinetics choice.
The text was updated successfully, but these errors were encountered: