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.

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

Update ParmEd converter for new components #45

Merged
merged 16 commits into from
Nov 17, 2020
Merged

Update ParmEd converter for new components #45

merged 16 commits into from
Nov 17, 2020

Conversation

mattwthompson
Copy link
Member

Description

This PR updates the old ParmEd converter for new components, including building out more core attributes of the System class.

@codecov
Copy link

codecov bot commented Nov 11, 2020

Codecov Report

Merging #45 (530261f) into master (b751351) will increase coverage by 13.26%.
The diff coverage is 61.06%.

@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@openforcefield openforcefield deleted a comment from lgtm-com bot Nov 16, 2020
@mattwthompson
Copy link
Member Author

Working on a system with bonds, angles, and dihedrals, currently running into ParmEd/ParmEd#1123, which is either a bug or a bad implementation on my part. De-duplicating the bond types might be easiest solution. I'd expect angles to work similarly. Dihedrals likely require properly dealing with the 1-4 exceptions, which ParmEd treats a little differently.

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.

None yet

1 participant