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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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fix: bugs in uts for polar and dipole fit #3837

Closed iProzd closed 4 months ago

iProzd commented 4 months ago

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

coderabbitai[bot] commented 4 months ago

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.

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codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

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

Additional details and impacted files ```diff @@ 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 ```

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