Changes to Globally Forbidden Structures to account for N chemistry#120
Closed
alongd wants to merge 3 commits intoReactionMechanismGenerator:masterfrom
Closed
Changes to Globally Forbidden Structures to account for N chemistry#120alongd wants to merge 3 commits intoReactionMechanismGenerator:masterfrom
alongd wants to merge 3 commits intoReactionMechanismGenerator:masterfrom
Conversation
Contributor
|
The Ethylamine library is fine, but I'm a little bit worried about letting lose the globally forbidden structures. As discussed, we should try to set up some regressive tests to make sure this doesn't completely destroy previous mechanisms we have made. |
Member
Author
|
I agree, let me know if I can help with this. |
Member
Author
|
I'm closing this PR, the commits here will be part of the nitrogen branch PR |
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This simple PR should allow RMG to work with nitrogen species. Several groups were deleted from forbiddenStructures.py, see RMGPy issue #514 (ReactionMechanismGenerator/RMG-Py#514).
In addition, I added the Ethylamine kinetic library (prepared by Beat & Shamel) with additional important nitrogen reactions.