allow valence and nagl parameters#733
Merged
mattwthompson merged 20 commits intomainfrom Mar 3, 2026
Merged
Conversation
Codecov Report✅ All modified and coverable lines are covered by tests. 🚀 New features to boost your workflow:
|
Member
|
I'd like to briefly table this while we sort out openforcefield/openff-interchange#1431, but probably keep these tests in either way |
mattwthompson
approved these changes
Feb 27, 2026
Member
mattwthompson
left a comment
mattwthompson
left a comment
There was a problem hiding this comment.
Approved pending two blocking comments; I'm not asking to re-review but can if you think that would be valuable.
Please also
- update docstring/comments to the new implementation; IIUC since vdW handlers no longer need to be added when vdW parameters aren't being fit, they shouldn't be added or present in system subsets.
- add a one-liner in the release notes, doesn't need to be well-formatted
Co-authored-by: Matt Thompson <matt.thompson@openforcefield.org>
Co-authored-by: Matt Thompson <matt.thompson@openforcefield.org>
Co-authored-by: Matt Thompson <matt.thompson@openforcefield.org>
Co-authored-by: Matt Thompson <matt.thompson@openforcefield.org>
Member
|
I'm not really sure why these tests are failing - grabbing locally to check |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Description
Fixes #727 by adding vdW forces to the system_subset and a bunch of tests.