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fix: dpmodel zbl rcut sel #4339

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Merged
njzjz merged 2 commits into from
Nov 12, 2024
Merged

fix: dpmodel zbl rcut sel #4339

njzjz merged 2 commits into from
Nov 12, 2024

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@anyangml
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@anyangml anyangml commented Nov 12, 2024 •
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Summary by CodeRabbit

  • New Features

    • Enhanced parameter handling in the model retrieval process for improved efficiency.
    • Default model type set to "standard" for better robustness when input data is incomplete.

  • Bug Fixes

    • Improved encapsulation of the descriptor object to prevent potential errors with direct data access.

@anyangml anyangml requested a review from njzjz November 12, 2024 02:28
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coderabbitai bot commented Nov 12, 2024 •
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📝 Walkthrough
📝 Walkthrough

Walkthrough

The changes in this pull request primarily focus on the get_zbl_model function in the deepmd/dpmodel/model/model.py file. The method of passing parameters to the PairTabAtomicModel constructor has been updated to utilize methods from the descriptor object instead of directly accessing dictionary values. Additionally, the get_model function has been modified to include a default model type of "standard" when the input data does not specify a type. These modifications enhance encapsulation and robustness in the code.

Changes

File Path Change Summary
deepmd/dpmodel/model/model.py Updated get_zbl_model to use descriptor.get_rcut() and descriptor.get_sel() methods. Updated get_model to set a default value for model_type to "standard".

Possibly related PRs

  • fix: zbl rcut, sel #4335: The changes in this PR also modify the get_zbl_model function to use get_rcut() and get_sel() methods from the descriptor object, directly aligning with the modifications made in the main PR.

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Python

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  • njzjz

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@njzjz njzjz enabled auto-merge November 12, 2024 02:50
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codecov bot commented Nov 12, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.35%. Comparing base (4793125) to head (1370bc0).
Report is 118 commits behind head on devel.

Additional details and impacted files 
@@            Coverage Diff             @@
##            devel    #4339      +/-   ##
==========================================
- Coverage   84.35%   84.35%   -0.01%     
==========================================
  Files         593      593              
  Lines       55899    55899              
  Branches     3388     3388              
==========================================
- Hits        47154    47153       -1     
  Misses       7635     7635              
- Partials     1110     1111       +1

☔ View full report in Codecov by Sentry.
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njzjz commented Nov 12, 2024

The CI error happens in several PRs. I expect #4341 to fix the CI.

@njzjz njzjz added this pull request to the merge queue Nov 12, 2024
Merged via the queue into deepmodeling:devel with commit 7416c9f Nov 12, 2024
@anyangml anyangml deleted the fix/dpmodel-zbl-interface branch December 23, 2025 07:17
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@njzjz njzjz njzjz approved these changes

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@anyangml @njzjz @wanghan-iapcm