Further modifications to the Ag111 CO2RR library - #746
Open
ssun30 wants to merge 1 commit into
Open
Conversation
thermo library, as these are not actual DFT-calculated species, but rather incorrectly imported by the stat thermo workflow.
ssun30
requested review from
JacksonBurns and
rwest
and removed request for
JacksonBurns
September 2, 2026 15:41
rwest
approved these changes
Sep 2, 2026
rwest
left a comment
rwest
left a comment
Member
There was a problem hiding this comment.
This is removing bulk phase species that shouldn't have been there?
Looks good to me.
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
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
One more round of validation run required changes to the Ag111 CO2RR library to re-produce the mechanism in the RMG 4.0 paper. The HCOOH and CH4 species were incorrectly imported during our thermo workflow so their NASA polynomials ended up being identical and not representative of actual species thermo.
This is a companion PR to ReactionMechanismGenerator/RMG-Py#3006