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cc: refactor DeepPotModelDevi, making it framework-independent #3134

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merged 7 commits into from
Jan 12, 2024

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@njzjz njzjz commented Jan 12, 2024

Refactor DeepPotModelDevi as a step of #3122. Now, it is just a wrapper of multiple DeepPot classes. Models can have different behaviors inside different DeepPot.

One may argue that the new class needs to prepare the input multiple times. However, it's not expensive only to copy the memory. Also, during the simulations, usually we run it every 100 steps.

@github-actions github-actions bot added the C++ label Jan 12, 2024
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njzjz commented Jan 12, 2024

@CodiumAI-Agent /review --pr_reviewer.inline_code_comments=true

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CodiumAI-Agent commented Jan 12, 2024

PR Analysis

(review updated until commit 0ffef91)

  • 🎯 Main theme: Refactoring the DeepPotModelDevi class to make it framework-independent
  • 📝 PR summary: This PR refactors the DeepPotModelDevi class, making it a wrapper of multiple DeepPot classes. The refactoring aims to make the class framework-independent, which is a part of a larger initiative ([Feature request] Roadmap for PyTorch backend #3122). The PR also removes some redundant code and optimizes the class's methods.
  • 📌 Type of PR: Enhancement
  • 🧪 Relevant tests added: No
  • ⏱️ Estimated effort to review [1-5]: 4, because the PR involves significant refactoring of a class, which requires a deep understanding of the existing codebase and the changes made.
  • 🔒 Security concerns: No security concerns found

PR Feedback

💡 General suggestions: The PR has done a good job of refactoring the DeepPotModelDevi class. However, it would be beneficial to add some tests to ensure that the refactored class behaves as expected. Additionally, it would be helpful to have more detailed commit messages to understand the changes made in each commit.


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Persistent review updated to latest commit 0ffef91

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@njzjz njzjz requested a review from wanghan-iapcm January 12, 2024 02:33
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codecov bot commented Jan 12, 2024

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (43f9639) 76.02% compared to head (0ffef91) 76.14%.
Report is 2 commits behind head on devel.

Files Patch % Lines
source/api_cc/src/DeepPot.cc 84.61% 1 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3134      +/-   ##
==========================================
+ Coverage   76.02%   76.14%   +0.11%     
==========================================
  Files         251      252       +1     
  Lines       25344    25327      -17     
  Branches     1598     1579      -19     
==========================================
+ Hits        19268    19284      +16     
+ Misses       5137     5118      -19     
+ Partials      939      925      -14     

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@wanghan-iapcm wanghan-iapcm merged commit 828df66 into deepmodeling:devel Jan 12, 2024
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