fix: bugs in uts for polar and dipole fit

[iProzd]

Fix following trivial bugs in dipole and polar fit uts:

1. box was not used in extend_input_and_build_neighbor_list (which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.)
2. Using of mixed_types is disordered, mismatched with descriptor or sometimes with nlist. Now only use mixed_types==False since the descriptor output is not in mixed types.

Summary by CodeRabbit

• Tests
  • Improved consistency in parameter handling for various test methods.
  • Updated mixed_types parameter to dynamically use self.dd0.mixed_types() across multiple test functions for better flexibility and accuracy.

[coderabbitai]

Walkthrough

The changes in the test_dipole_fitting.py and test_polarizability_fitting.py files focus on standardizing the use of the mixed_types parameter across multiple test functions. Instead of iterating over [True, False] or using fixed values, the mixed_types parameter is now consistently set to self.dd0.mixed_types(). These adjustments improve code consistency and maintainability.

Changes

Files	Change Summary
source/tests/pt/model/test_dipole_fitting.py	Set mixed_types to self.dd0.mixed_types() in test_consistency, test_rot, test_permu, test_trans, and setUp methods.
source/tests/pt/model/test_polarizability_fitting.py	Set mixed_types to self.dd0.mixed_types() in test_consistency, test_rot, test_permu, test_trans, and setUp methods.

---

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?

Share

• X
• Mastodon
• Reddit
• LinkedIn

Tips

Chat

There are 3 ways to chat with CodeRabbit:

• Review comments: Directly reply to a review comment made by CodeRabbit. Example:
  • I pushed a fix in commit <commit_id>.
  • Generate unit testing code for this file.
  • Open a follow-up GitHub issue for this discussion.
• Files and specific lines of code (under the "Files changed" tab): Tag @coderabbitai in a new review comment at the desired location with your query. Examples:
  • @coderabbitai generate unit testing code for this file.
  • @coderabbitai modularize this function.
• PR comments: Tag @coderabbitai in a new PR comment to ask questions about the PR branch. For the best results, please provide a very specific query, as very limited context is provided in this mode. Examples:
  • @coderabbitai generate interesting stats about this repository and render them as a table.
  • @coderabbitai show all the console.log statements in this repository.
  • @coderabbitai read src/utils.ts and generate unit testing code.
  • @coderabbitai read the files in the src/scheduler package and generate a class diagram using mermaid and a README in the markdown format.
  • @coderabbitai help me debug CodeRabbit configuration file.

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 as PR comments)

• @coderabbitai pause to pause the reviews on a PR.
• @coderabbitai resume to resume the paused reviews.
• @coderabbitai review to trigger an incremental review. This is useful when automatic reviews are disabled for the repository.
• @coderabbitai full review to do a full review from scratch and review all the files again.
• @coderabbitai summary to regenerate the summary of the PR.
• @coderabbitai resolve resolve all the CodeRabbit review comments.
• @coderabbitai configuration to show the current CodeRabbit configuration for the repository.
• @coderabbitai help to get help.

Additionally, you can add @coderabbitai ignore anywhere in the PR description to prevent this PR from being reviewed.

CodeRabbit Configration File (.coderabbit.yaml)

• You can programmatically configure CodeRabbit by adding a .coderabbit.yaml file to the root of your repository.
• Please see the configuration documentation for more information.
• If your editor has YAML language server enabled, you can add the path at the top of this file to enable auto-completion and validation: # yaml-language-server: $schema=https://coderabbit.ai/integrations/schema.v2.json

Documentation and Community

• Visit our Documentation for detailed information on how to use CodeRabbit.
• Join our Discord Community to get help, request features, and share feedback.
• Follow us on X/Twitter for updates and announcements.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.53%. Comparing base (12bcc50) to head (f82c65f).
Report is 128 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #3837   +/-   ##
=======================================
  Coverage   82.53%   82.53%           
=======================================
  Files         513      513           
  Lines       49040    49040           
  Branches     2987     2985    -2     
=======================================
  Hits        40473    40473           
  Misses       7656     7656           
  Partials      911      911           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[wanghan-iapcm]

better to use the mixed_type attribute of the descriptor.

i have provided a few examples, please revise all the mixed_types parameters accordingly.