Compute thermo for non-reactive species, but don't add reactions containing them to the core#2879
Conversation
They might participate in library reactions added to the edge, RMG computes Delta-H for these reactions
Member
Author
|
closed by #2899 |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Motivation or Problem
Thanks @rwest for finding this lost branch! :)
RMG should compute thermo even for input species marked as non-reactive. They might participate in library reactions added to the edge, and RMG computes Delta-H for these reactions as well.
Description of Changes
Testing
Not added yet, I'll add