fix(tf): fix modifier_type in DeepEval

[njzjz]

A downgrade in #3213.

Summary by CodeRabbit

• New Features
  • Added support for modifier_type in the evaluation process to enhance model flexibility.
• Tests
  • Introduced unit tests for deep potential model evaluation using TensorFlow.

[coderabbitai]

Walkthrough

Walkthrough

The changes primarily focus on enhancing the DeepEval class in the deepmd/tf/infer/deep_eval.py file by incorporating a new attribute, modifier_type, and initializing it correctly. Additionally, a new test file, test_dplr.py, has been added to validate the deep potential model's evaluation functionality using TensorFlow for molecular dynamics simulations.

Changes

Files	Change Summary
deepmd/tf/infer/deep_eval.py	Initialized modifier_type in the constructor, added it to _init_tensors, and set it in _init_attr.
source/tests/tf/test_dplr.py	Added a new test class TestDPLR to test the evaluation functionality of a deep potential model.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant DeepEval
    participant TensorFlow
    participant TestDPLR

    User->>DeepEval: Initialize instance
    DeepEval->>DeepEval: _init_tensors
    DeepEval->>TensorFlow: Fetch tensor values
    TensorFlow-->>DeepEval: Return tensor values
    DeepEval->>DeepEval: Set modifier_type in _init_attr

    TestDPLR->>DeepEval: Call evaluation functionality
    DeepEval->>TensorFlow: Perform evaluation
    TensorFlow-->>DeepEval: Return evaluation results
    DeepEval-->>TestDPLR: Return results
    TestDPLR-->>User: Display test results

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Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between eb474d4 and f9e0a5a.

Files selected for processing (2)

• deepmd/tf/infer/deep_eval.py (3 hunks)
• source/tests/tf/test_dplr.py (1 hunks)

Files skipped from review due to trivial changes (1)

• source/tests/tf/test_dplr.py

Additional comments not posted (2)

deepmd/tf/infer/deep_eval.py (2)

204-204: Initialization of modifier_type in _init_tensors method.

This change aligns with the PR's objective to handle modifier_type more effectively by initializing it in the _init_tensors method instead of the constructor.

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265-267: Handling of modifier_type in _init_attr method.

The update to conditionally set modifier_type based on its presence in tensors is a robust enhancement. This ensures that modifier_type is only set if it is indeed available, preventing potential errors.

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.67%. Comparing base (eb474d4) to head (f9e0a5a).
Report is 120 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3855      +/-   ##
==========================================
- Coverage   82.67%   82.67%   -0.01%     
==========================================
  Files         515      515              
  Lines       49549    49551       +2     
  Branches     2989     2985       -4     
==========================================
+ Hits        40965    40966       +1     
- Misses       7673     7674       +1     
  Partials      911      911              

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