fix(pt): fix global bias stat with different natom by iProzd · Pull Request #3944 · deepmodeling/deepmd-kit

iProzd · 2024-07-03T01:55:08Z

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.

coderabbitai · 2024-07-03T01:55:14Z

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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codecov · 2024-07-03T02:04:40Z

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.

@anyangml

- 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.

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

58910aa

iProzd requested review from anyangml, njzjz and wanghan-iapcm July 3, 2024 01:55

github-actions bot added the Python label Jul 3, 2024

wanghan-iapcm approved these changes Jul 3, 2024

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anyangml approved these changes Jul 3, 2024

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njzjz approved these changes Jul 3, 2024

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iProzd enabled auto-merge July 3, 2024 05:12

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

iProzd deleted the fix_out_bias branch July 3, 2024 07:16

coderabbitai bot mentioned this pull request Feb 25, 2026

fix: unify compute_output_stats across dp, pt, and pd backends #5267

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

fix(pt): fix global bias stat with different natom#3944
iProzd merged 1 commit intodeepmodeling:develfrom
iProzd:fix_out_bias

iProzd commented Jul 3, 2024 •

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iProzd commented Jul 3, 2024 •

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