fix: bugs in uts for property fit

[Chengqian-Zhang]

This bug is totally the same as PR #3837.
Fix following trivial bugs in property fit uts:

• 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.)
• 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.
• Remove useless parameter fit_diag and scale test in property fitting. Add parameter intensive and bias_method test in property fitting.

Summary by CodeRabbit

• New Features

  • Introduced new parameters intensive and bias_method for enhanced flexibility in property fitting tests.
  • Added a new test class TestInvarianceOutCell with a method test_trans to evaluate invariance under transformations.
  • Updated existing tests to improve clarity and maintainability by removing the scale variable.

• Bug Fixes

  • Refactored test methods to ensure correct parameter usage, enhancing the reliability of test outcomes.

[coderabbitai]

Walkthrough

Walkthrough

The pull request introduces significant modifications to the test suite for property fitting in a computational model. Key changes include the removal of the scale variable from the setUp method and its usage in various test methods, replaced by new parameters intensive and bias_method. The test_consistency and test_rot methods have been refactored accordingly. A new class, TestInvarianceOutCell, has been added with its own setup and a new test method, test_trans. The TestInvarianceRandomShift class has also been updated to reflect these changes.

Changes

File Path	Change Summary
source/tests/pt/model/test_property_fitting.py	Removed scale variable; introduced intensive and bias_method in tests; refactored test_consistency and test_rot; added TestInvarianceOutCell class and test_trans method; modified setUp in TestInvarianceRandomShift.

Possibly related PRs

• fix: bugs in uts for polar and dipole fit #3837: Involves modifications to test_consistency, test_rot, and test_trans methods, indicating a related focus on improving test parameter handling.

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[coderabbitai]

Actionable comments posted: 0

Outside diff range and nitpick comments (1)

source/tests/pt/model/test_property_fitting.py (1)

Line range hint 260-317: LGTM, but address the Ruff warning.

The code changes that introduce the new parameters intensive and bias_method are approved. These changes enhance the flexibility of the tests by allowing for more nuanced configurations.

However, the static analysis tool Ruff has flagged an unused loop variable mixed_types in this method.

To address the Ruff warning, rename the unused variable to _mixed_types:

-for mixed_types, nfp, nap, intensive, bias_method in itertools.product(
+for _mixed_types, nfp, nap, intensive, bias_method in itertools.product(

Tools

Ruff

263-263: Loop control variable mixed_types not used within loop body

Rename unused mixed_types to _mixed_types

(B007)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 83.02%. Comparing base (a5346f2) to head (e8d9fd9).
Report is 199 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4120   +/-   ##
=======================================
  Coverage   83.02%   83.02%           
=======================================
  Files         532      532           
  Lines       52174    52174           
  Branches     3030     3030           
=======================================
  Hits        43315    43315           
- Misses       7913     7914    +1     
+ Partials      946      945    -1     

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

[njzjz]

These tests seems to be duplicate of those in tests/universal. Do we have a plan to remove them?