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fix(pt): fix global bias stat with different natom #3944

Merged
merged 1 commit into from
Jul 3, 2024
Merged

fix(pt): fix global bias stat with different natom #3944

merged 1 commit into from
Jul 3, 2024

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iProzd
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@iProzd iProzd commented Jul 3, 2024 •
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  • fix global bias stat with different natom in frames
  • add ut to reveal this bug

polar/dipole need further check from @anyangml

Summary by CodeRabbit

  • New Features

    • Improved computation and processing of model predictions for better accuracy and performance.

  • Tests

    • Enhanced testing to include scenarios with multiple frames and varying atom numbers, ensuring robustness in energy calculations.

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coderabbitai bot commented Jul 3, 2024 •
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Walkthrough

Walkthrough

The recent changes focus on improving how model predictions are computed and processed in the deepmd package. Adjustments were made to handle global predictions by summing over atomic dimensions and concatenating frames within systems, along with the removal of a redundant summation axis. Additionally, testing functions in test_finetune.py were updated to handle energy calculations for multiple frames with varying atom numbers, including scaling atom data.

Changes

File Change Summary
deepmd/pt/utils/stat.py Adjusted handling of model predictions by summing over atomic dimensions and concatenating frames within systems. Removed an unnecessary summation line.
source/tests/pt/test_finetune.py Modified test_finetune_change_out_bias to sample multiple frames with different atom numbers, scale atom data, and concatenate energy calculations.

Sequence Diagram(s)

sequenceDiagram
    participant A as Model Predictions
    participant B as Atomic Dimensions
    participant C as Frames within Systems
    participant D as Testing Function

    A->>B: Sum over atomic dimensions
    A->>C: Concatenate frames
    Note right of A: Remove redundant summation
    D->>A: Sample multiple frames with different atom numbers
    D->>A: Scale atom data
    D->>A: Concatenate energy calculations
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Commits

Files that changed from the base of the PR and between f2223fb and 58910aa.

Files selected for processing (2)
  • deepmd/pt/utils/stat.py (3 hunks)
  • source/tests/pt/test_finetune.py (2 hunks)
Files skipped from review due to trivial changes (1)
  • source/tests/pt/test_finetune.py
Additional comments not posted (2)
deepmd/pt/utils/stat.py (2)

316-318: Ensure correct handling of global predictions.

The code sums the model predictions over the atomic dimension. Ensure that this change correctly handles the global predictions and does not introduce any inconsistencies.

333-335: Verify concatenation of frames within systems.

The code concatenates frames within systems for global predictions. Ensure that this change correctly handles the concatenation and does not introduce any inconsistencies.

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@github-actions github-actions bot added the Python label Jul 3, 2024
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codecov bot commented Jul 3, 2024 •
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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.86%. Comparing base (f2223fb) to head (58910aa).
Report is 108 commits behind head on devel.

Additional details and impacted files 
@@           Coverage Diff           @@
##            devel    #3944   +/-   ##
=======================================
  Coverage   82.85%   82.86%           
=======================================
  Files         520      520           
  Lines       50805    50804    -1     
  Branches     3015     3015           
=======================================
+ Hits        42096    42097    +1     
+ Misses       7774     7772    -2     
  Partials      935      935

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

@iProzd iProzd enabled auto-merge July 3, 2024 05:12
@iProzd iProzd added this pull request to the merge queue Jul 3, 2024
Merged via the queue into deepmodeling:devel with commit 73312f2 Jul 3, 2024
61 checks passed
@iProzd iProzd deleted the fix_out_bias branch July 3, 2024 07:16
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this pull request Sep 18, 2024
@iProzd
fix(pt): fix global bias stat with different natom (deepmodeling#3944)
75e2510 
- fix global bias stat with different natom in frames
- add ut to reveal this bug

polar/dipole need further check from @anyangml 

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

## Summary by CodeRabbit

- **New Features**
- Improved computation and processing of model predictions for better
accuracy and performance.

- **Tests**
- Enhanced testing to include scenarios with multiple frames and varying
atom numbers, ensuring robustness in energy calculations.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->
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@anyangml anyangml anyangml approved these changes

@wanghan-iapcm wanghan-iapcm wanghan-iapcm approved these changes

@njzjz njzjz njzjz approved these changes

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@iProzd @njzjz @wanghan-iapcm @anyangml