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

Fix #269 #271

Merged
merged 1 commit into from
Jan 7, 2025
Merged

Fix #269 #271

merged 1 commit into from
Jan 7, 2025

Conversation

lohedges
Copy link
Contributor

@lohedges lohedges commented Jan 7, 2025

This PR closes #269 by removing the redundant "optimised" callback interface between sire and emle-engine. Since the emle-engine calculator now uses the Torch modules internally, there is no need to use the optimised callback. (Which would create a module for you given a specific set of conditions.) I've tested this locally using emle-engine within my own environment.

  • 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 changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

Copy link
Contributor

@mb2055 mb2055 left a comment

Choose a reason for hiding this comment

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

All good 👍

@lohedges lohedges merged commit ecfef72 into devel Jan 7, 2025
4 of 5 checks passed
@lohedges lohedges deleted the fix_269 branch January 7, 2025 11:52
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.

[REMINDER] Remove optimised Sire QM/MM callback interface
2 participants