Skip to content

Conversation

@jeff231li
Copy link
Collaborator

@jeff231li jeff231li commented Nov 1, 2022

This PR updates the Evaluator-related modules as a result of changes by introducing openff-units.

  • evaluator/setup.py -- symmetry and wall restraint modules
  • evaluator/analyze.py -- symmetry correction and reference state work
  • restraints/read_yaml.py -- converts string in Taproom to unit.Quantity

TODO

  • Add unit tests
  • Make sure Evaluator calcs are working

@codecov-commenter
Copy link

codecov-commenter commented Nov 1, 2022

Codecov Report

Merging #183 (65e4735) into master (8655108) will increase coverage by 1.88%.
The diff coverage is 74.08%.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants