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: fix DeepGlobalPolar and DeepWFC initlization #3834

Closed njzjz closed 1 month ago

njzjz commented 1 month ago

Fix #3561. Fix #3562.

Not sure if some one uses them, but it's good to keep compatibility.

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent changes introduce mappings for "global_polar" and "wfc" in DeepEvalBackend, update class inheritance and add properties in DeepGlobalPolar and DeepWFC, and create a new OldDeepTensor class. Additionally, the test setup in test_get_potential.py now includes temporary model files for DeepGlobalPolar and DeepWFC.

Changes

Files/Modules Change Summary
deepmd/infer/deep_eval.py Added mappings for "global_polar" and "wfc" in DeepEvalBackend's key_map dictionary.
deepmd/infer/deep_polar.py Updated imports, changed DeepGlobalPolar to inherit from OldDeepTensor, and added output_def property.
deepmd/infer/deep_tensor.py Introduced OldDeepTensor class inheriting from DeepTensor with an eval_full method raising RuntimeError.
deepmd/infer/deep_wfc.py Changed DeepWFC to inherit from OldDeepTensor and added output_def property.
source/tests/tf/test_get_potential.py Added imports, used temporary files for testing, and updated test setup to create temporary model files for DeepGlobalPolar and DeepWFC.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant Tester
    participant TempFile
    participant DeepGlobalPolar
    participant DeepWFC

    Tester->>+TempFile: Create temporary model files
    TempFile-->>Tester: Return file paths
    Tester->>+DeepGlobalPolar: Instantiate with model file
    Tester->>+DeepWFC: Instantiate with model file
    DeepGlobalPolar-->>Tester: Return instance
    DeepWFC-->>Tester: Return instance

Assessment against linked issues

Objective Addressed Explanation
Add model files for DeepGlobalPolar and DeepWFC in the test setup (#3561, #3562)
Ensure instantiation of DeepGlobalPolar and DeepWFC objects in tests (#3561, #3562)
Convert .pbtxt to .pb for DeepGlobalPolar model in tests (#3562)

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 92.30769% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 82.54%. Comparing base (12bcc50) to head (1a244b4).

Files Patch % Lines
deepmd/infer/deep_tensor.py 66.66% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3834 +/- ## ========================================== + Coverage 82.53% 82.54% +0.01% ========================================== Files 513 513 Lines 49040 49051 +11 Branches 2987 2985 -2 ========================================== + Hits 40473 40489 +16 + Misses 7656 7651 -5 Partials 911 911 ```

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