Fix: leverage the threshold for nzeta_infer #101
Conversation
📝 WalkthroughWalkthroughThe pull request introduces modifications to two files. In Changes
Possibly related PRs
Poem
Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media? 🪧 TipsChatThere are 3 ways to chat with CodeRabbit:
Note: Be mindful of the bot's finite context window. It's strongly recommended to break down tasks such as reading entire modules into smaller chunks. For a focused discussion, use review comments to chat about specific files and their changes, instead of using the PR comments. CodeRabbit Commands (Invoked using PR comments)
Other keywords and placeholders
CodeRabbit Configuration File (
|
![coderabbitai[bot]](https://avatars.githubusercontent.com/in/347564?s=60&v=4){kind=small}
There was a problem hiding this comment.
Actionable comments posted: 5
🧹 Outside diff range and nitpick comments (1)
SIAB/spillage/lcao_wfc_analysis.py (1)
387-415: Overall assessment: Refactor for improved modularity and flexibility.The new
est_single_casemethod provides valuable functionality for analyzing and visualizing wave function coefficients. However, there are several opportunities for improvement:
- Parameterize input paths for better flexibility.
- Separate data processing from visualization logic.
- Improve error handling for file operations.
- Refactor nested loops into smaller, more focused methods.
- Add options for saving plots in addition to displaying them.
These changes will enhance the method's reusability, maintainability, and overall code quality. Consider implementing the suggested refactorings to address these points.
🧰 Tools
🪛 Ruff
396-396: Local variable
sigmasis assigned to but never usedRemove assignment to unused variable
sigmas(F841)
400-400: Loop control variable
ntnot used within loop bodyRename unused
ntto_nt(B007)
401-401: Ambiguous variable name:
l(E741)
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (2)
- SIAB/spillage/api.py (1 hunks)
- SIAB/spillage/lcao_wfc_analysis.py (1 hunks)
🧰 Additional context used
🪛 Ruff
SIAB/spillage/lcao_wfc_analysis.py
396-396: Local variable
sigmasis assigned to but never usedRemove assignment to unused variable
sigmas(F841)
400-400: Loop control variable
ntnot used within loop bodyRename unused
ntto_nt(B007)
401-401: Ambiguous variable name:
l(E741)
🔇 Additional comments (1)
SIAB/spillage/api.py (1)
685-686:⚠️ Potential issueSignificant change in SVD threshold for nzeta inference.
The threshold for counting singular values has been increased from 1e-2 to 1.0, with an additional small value of 1.0e-6 added for numerical stability. This change will likely result in fewer singular values being counted, potentially leading to a different
nzetainference.To assess the impact of this change, please run the following verification script:
Consider adding unit tests to validate the new behavior and ensure it aligns with the expected outcomes for orbital optimization.
✅ Verification successful
Unit tests for
_nzeta_inferare present and cover the changes.The existing unit tests for
_nzeta_inferfunction effectively validate its behavior. The alteration of the SVD threshold from1e-2to1.0and the addition of1.0e-6for numerical stability are adequately tested, ensuring consistent and reliablenzetainference in the orbital optimization process.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Compare nzeta inference results before and after the change # Test: Search for usage of _nzeta_infer function rg --type python -A 10 '_nzeta_infer' # Test: Check for any existing unit tests related to nzeta inference rg --type python 'def test.*nzeta.*infer'Length of output: 143
Script:
#!/bin/bash # Description: Compare nzeta inference results before and after the change # Test: Search for usage of _nzeta_infer function rg --type py -A 10 '_nzeta_infer' # Test: Check for any existing unit tests related to nzeta inference rg --type py 'def test.*nzeta.*infer'Length of output: 4681
Summary by CodeRabbit
New Features
Bug Fixes