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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(tf): fix modifier_type in DeepEval #3855

Closed njzjz closed 3 months ago

njzjz commented 4 months ago

A downgrade in #3213.

Summary by CodeRabbit

coderabbitai[bot] commented 4 months ago
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) ```mermaid 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 ```
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between eb474d485f786c95c805cd5dabbb213f1d872725 and f9e0a5a8d34fbb0ac3f18e5157957a2c5abb8262.
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. --- `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[bot] commented 4 months ago

Codecov Report

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

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

Additional details and impacted files ```diff @@ 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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