Add AmberTools to test dependencies#773
Merged
Merged
Conversation
Codecov Report✅ All modified and coverable lines are covered by tests. 🚀 New features to boost your workflow:
|
Add back AmberTools Just use Amber's Packmol Update
mattwthompson
force-pushed
the
fix-packmol
branch
from
f0071c4 to
6b05a6f
Compare
lilyminium
approved these changes
May 27, 2026
| # Standard dependencies | ||
| - openff-toolkit | ||
| - openff-interchange >=0.5.1 | ||
| - ambertools |
Contributor
There was a problem hiding this comment.
ambertools or packmol? Regardless would be good to have this in for CI
Member
Author
There was a problem hiding this comment.
I made a mental note to update the title ... but mental notes don't count
This is sorta both, each will bring in the executable but this is the lowest-friction way to get it back online. Bumping the force fields used to not have any AM1-BCC provider would be ideal but is not trivial
mattwthompson
changed the title
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 #772
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Status