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fix: fix DeepGlobalPolar and DeepWFC initlization #3834

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merged 3 commits into from
May 30, 2024

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@njzjz njzjz commented May 28, 2024

Fix #3561. Fix #3562.

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

Summary by CodeRabbit

  • New Features

    • Introduced support for "global_polar" and "wfc" mappings in evaluation backend.
    • Added output_def property to define model output for DeepGlobalPolar and DeepWFC classes.
  • Bug Fixes

    • Updated test setup to create temporary model files for DeepGlobalPolar and DeepWFC.
  • Refactor

    • DeepGlobalPolar and DeepWFC classes now inherit from OldDeepTensor for better structure and functionality.
  • Tests

    • Enhanced test coverage to include instantiation checks for DeepGlobalPolar and DeepWFC objects.

Fix deepmodeling#3561. Fix deepmodeling#3562.

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

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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coderabbitai bot commented May 28, 2024

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
Loading

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 May 28, 2024

Codecov Report

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

Project coverage is 82.54%. Comparing base (12bcc50) to head (1a244b4).
Report is 128 commits behind head on devel.

Files with missing lines Patch % Lines
deepmd/infer/deep_tensor.py 66.66% 1 Missing ⚠️
Additional details and impacted files
@@            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              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

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Actionable comments posted: 1

deepmd/infer/deep_tensor.py Show resolved Hide resolved
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue May 29, 2024
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks May 29, 2024
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue May 29, 2024
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks May 29, 2024
@wanghan-iapcm wanghan-iapcm enabled auto-merge May 29, 2024 14:25
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue May 30, 2024
Merged via the queue into deepmodeling:devel with commit 710cad3 May 30, 2024
60 checks passed
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this pull request Sep 18, 2024
Fix deepmodeling#3561. Fix deepmodeling#3562.

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

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Introduced support for "global_polar" and "wfc" mappings in evaluation
backend.
- Added `output_def` property to define model output for
`DeepGlobalPolar` and `DeepWFC` classes.

- **Bug Fixes**
- Updated test setup to create temporary model files for
`DeepGlobalPolar` and `DeepWFC`.

- **Refactor**
- `DeepGlobalPolar` and `DeepWFC` classes now inherit from
`OldDeepTensor` for better structure and functionality.

- **Tests**
- Enhanced test coverage to include instantiation checks for
`DeepGlobalPolar` and `DeepWFC` objects.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
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add model files for globalpolar and WFC add model files for globalpolar and WFC
2 participants