Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Fix parsing vdW parameters from dict of string #789

Merged
merged 6 commits into from Dec 11, 2020
Merged

Fix parsing vdW parameters from dict of string #789

merged 6 commits into from Dec 11, 2020

Conversation

mattwthompson
Copy link
Member

Resolves #788

  • convert_and_validate vs. object_to_quantity?
  • Tag issue being addressed
  • Add tests
  • Update docstrings/documentation, if applicable
  • Lint codebase
  • Update changelog

j-wags
j-wags approved these changes Dec 11, 2020
View reviewed changes
Copy link
Member

@j-wags j-wags left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I see, the issue isn't anything about a setter being avoided -- It's that the division is done BEFORE any setters are called.

LGTM if tests pass. Don't forget to update the releasenotes!

openforcefield/tests/test_parameters.py Show resolved Hide resolved
@codecov
Copy link

codecov bot commented Dec 11, 2020 •
edited

Codecov Report

Merging #789 (223be0a) into master (97caa8c) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@mattwthompson mattwthompson merged commit dbc982e into master Dec 11, 2020
@j-wags j-wags deleted the add-vdw-param-str branch December 11, 2020 20:25
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@j-wags j-wags j-wags approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

cannot add a vdW parameter to the default vdW handler in 0.8.1
2 participants
@mattwthompson @j-wags