Skip to content

Conversation

@AdeeshKolluru
Copy link
Contributor

@AdeeshKolluru AdeeshKolluru commented Apr 14, 2025

Summary

Adapts the OrbModel with recent changes in OrbCalculator and updates tests with both direct and conservative OrbV3 models.

Checklist

Work-in-progress pull requests are encouraged, but please enable the draft status on your PR.

Before a pull request can be merged, the following items must be checked:

  • Doc strings have been added in the Google docstring format.
    Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.
  • All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit install and a check will be run prior to allowing commits.

@cla-bot cla-bot bot added the cla-signed Contributor license agreement signed label Apr 14, 2025
Copy link
Collaborator

@orionarcher orionarcher left a comment

Choose a reason for hiding this comment

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

LGTM! one comment

Copy link
Member

@CompRhys CompRhys left a comment

Choose a reason for hiding this comment

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

LGTM

One nit - I think that the code about "direct_stress" and "direct_forces" might be better to remove because it doesn't get triggered for the v3 models?

@orionarcher orionarcher added the ecosystem Comp-chem ecosystem related label Apr 14, 2025
@orionarcher
Copy link
Collaborator

Good to merge? I am going to mint a v0.2 release soon and this would be nice to include.

@AdeeshKolluru AdeeshKolluru merged commit 80a4802 into main Apr 14, 2025
91 checks passed
@AdeeshKolluru AdeeshKolluru deleted the orbv3 branch April 14, 2025 18:21
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

cla-signed Contributor license agreement signed ecosystem Comp-chem ecosystem related

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants