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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
1.41k stars 486 forks source link

fix(cc,pt): translate PT exceptions to the DeePMD-kit exception #3918

Closed njzjz closed 1 week ago

njzjz commented 1 week ago

Summary by CodeRabbit

coderabbitai[bot] commented 1 week ago
Walkthrough ## Walkthrough The recent updates enhance the `DeepPotPT` class by adding a method `translate_error` to translate PyTorch exceptions into DeePMD-kit exceptions. This improvement streamlines error management across initialization and computation methods, leading to more robust and maintainable error handling. Additionally, a new test ensures that proper exceptions are raised when attempting to initialize `DeepPot` with a non-existent `.pth` file. ## Changes | File Path | Change Summary | |-----------------------------------|-----------------------------------------------------------------------------------------------| | `source/api_cc/include/DeepPotPT.h` | Added `translate_error` method in `DeepPotPT` class to manage PyTorch exceptions. | | `source/api_cc/src/DeepPotPT.cc` | Implemented the `translate_error` method and updated constructor and methods for error handling| | `source/api_cc/tests/test_deepmd_exception.cc` | Introduced a test for exception handling with non-existent `.pth` file in `DeepPot` initialization | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant DeepPotPT participant PyTorch participant DeePMD Note over User,DeepPotPT: Initialization Phase User ->> DeepPotPT: new DeepPotPT DeepPotPT ->> translate_error: Wrapping init translate_error ->> PyTorch: Attempt to initialize PyTorch -->> translate_error: Throws exception translate_error ->> DeePMD: Convert to DeePMD exception DeePMD -->> User: Initialization failed exception Note over User,DeepPotPT: Computation Phase User ->> DeepPotPT: computew DeepPotPT ->> translate_error: Wrapping computew translate_error ->> PyTorch: Perform computation PyTorch -->> translate_error: Throws exception translate_error ->> DeePMD: Convert to DeePMD exception DeePMD -->> User: Computation failed exception ```
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 17cdcb0d59460b1baf487804259706fc6bd28cae and 2c7a656114af2243d88b49d168dbb6085259e234.
Files selected for processing (3) * source/api_cc/include/DeepPotPT.h (1 hunks) * source/api_cc/src/DeepPotPT.cc (6 hunks) * source/api_cc/tests/test_deepmd_exception.cc (1 hunks)
Additional comments not posted (4)
source/api_cc/tests/test_deepmd_exception.cc (1)
`30-32`: **Unit Test for Non-Existent `.pth` File Exception Handling** This test ensures that initializing `DeepPot` with a non-existent `.pth` file correctly throws a `deepmd_exception`. The test is well-implemented and aligns with the PR's objective to enhance error handling by translating PyTorch exceptions.
source/api_cc/include/DeepPotPT.h (1)
`332-337`: **Declaration of `translate_error` Method** The `translate_error` method is well-documented and correctly declared. This method will help encapsulate the translation of PyTorch exceptions into DeePMD-kit exceptions, improving the robustness and maintainability of error handling across the codebase.
source/api_cc/src/DeepPotPT.cc (2)
`15-30`: **Implementation of `translate_error` Method** The implementation of `translate_error` captures different types of PyTorch exceptions and rethrows them as `deepmd_exception`. This is crucial for maintaining a consistent exception handling strategy across the DeePMD-kit. The method is well-implemented and should effectively translate exceptions as intended. --- `50-50`: **Usage of `translate_error` in Constructors and Compute Methods** The `translate_error` method is correctly used in the constructor and various `compute` methods to encapsulate error-prone operations. This usage ensures that any exceptions thrown by these operations are consistently translated and handled, aligning with the PR's objectives. Also applies to: 468-471, 483-486, 501-504, 519-522
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codecov[bot] commented 1 week ago

Codecov Report

Attention: Patch coverage is 82.75862% with 5 lines in your changes missing coverage. Please review.

Project coverage is 82.21%. Comparing base (17cdcb0) to head (2c7a656).

Files Patch % Lines
source/api_cc/src/DeepPotPT.cc 82.14% 5 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3918 +/- ## ========================================== - Coverage 82.72% 82.21% -0.52% ========================================== Files 519 519 Lines 50515 50540 +25 Branches 3015 3015 ========================================== - Hits 41791 41553 -238 - Misses 7788 8054 +266 + Partials 936 933 -3 ```

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