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

Expose Sire "make whole" functionality #110

Merged
merged 2 commits into from Jun 21, 2023
Merged

Expose Sire "make whole" functionality #110

merged 2 commits into from Jun 21, 2023

Conversation

lohedges
Copy link
Contributor

This PR exposes the new make whole functionality in Sire. Users can now specify whether to unwrap molecules on read using the make_whole keyword argument. I've also exposed the system.make_whole() method, which calls the underlying Sire function to unwrap all of the molecules in the system.

I've also taken the opportunity to fix a few issues related to the BioSimSpaceTutorials repository. These involve minor updates to call .value() on objects that now have length units.

Closes OpenBioSim/BioSimSpaceTutorials#4
Closes OpenBioSim/BioSimSpaceTutorials#6

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a test for any new functionality in this pull request: [n] (Tested via Sire)
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [y] (API docs)
  • I confirm that I have permission to release this code under the GPL3 license: [y]

Suggested reviewers:

@chryswoods

[closes OpenBioSim/BioSimSpaceTutorials#4]
[closes OpenBioSim/BioSimSpaceTutorials#6]
@lohedges lohedges added bug Something isn't working enhancement New feature or request labels Jun 21, 2023
@lohedges lohedges requested a review from chryswoods June 21, 2023 11:52
@lohedges lohedges temporarily deployed to biosimspace-build June 21, 2023 11:52 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 21, 2023 11:52 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 21, 2023 11:52 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 21, 2023 11:52 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 21, 2023 11:52 — with GitHub Actions Inactive
@lohedges lohedges added this to the 2023.3.0 milestone Jun 21, 2023
Copy link
Contributor

@chryswoods chryswoods left a comment

Choose a reason for hiding this comment

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

This all looks good. It's nice to see the functionality picked up so quickly, and that it is able to be integrated easily.

@lohedges lohedges merged commit 316e5a9 into devel Jun 21, 2023
5 checks passed
@lohedges lohedges deleted the feature_make_whole branch June 21, 2023 19:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working enhancement New feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants