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 d2k function #3932

Merged
merged 12 commits into from
Aug 6, 2024
Merged

Conversation

tpurcell90
Copy link
Contributor

Need to use the transpose of the inverse matrix for recipmatrix

Summary

Major changes:

  • fix 1: FHI-aims k-grid sizes from a density

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.
  • If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

Need to use the transpose of the inverse matrix for recipmatrix
@tpurcell90
Copy link
Contributor Author

Any updates on if this can get merged in?

@janosh janosh force-pushed the master branch 2 times, most recently from e3fbc67 to 41e6d99 Compare August 3, 2024 19:01
@janosh janosh added io Input/output functionality fix Bug fix PRs labels Aug 5, 2024
Copy link
Member

@janosh janosh left a comment

Choose a reason for hiding this comment

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

thanks @tpurcell90! 👍 could you add a test that fails without this fix?

@janosh janosh added the needs testing PRs that are not ready to merge due to lacking tests label Aug 5, 2024
@tpurcell90
Copy link
Contributor Author

Test added via static-no-kgrid-si test.

Unit test can also be added if you prefer that too

Copy link
Member

@janosh janosh left a comment

Choose a reason for hiding this comment

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

thanks! 👍

@janosh janosh enabled auto-merge (squash) August 5, 2024 16:24
auto-merge was automatically disabled August 5, 2024 16:42

Head branch was pushed to by a user without write access

@janosh janosh removed the needs testing PRs that are not ready to merge due to lacking tests label Aug 6, 2024
@janosh janosh merged commit 252efa7 into materialsproject:master Aug 6, 2024
32 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
fix Bug fix PRs io Input/output functionality
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants