Fix: raise error for non mixed type model #3759

anyangml · 2024-05-08T05:10:34Z

Summary by CodeRabbit

Bug Fixes
- Enhanced error handling in model initialization to ensure compatibility, now requiring all sub-models to be of mixed type.
Refactor
- Modified code in se_atten.py to create a copy of nlist before modifying it, preserving the original nlist during subsequent operations.
Tests
- Updated import statement and instantiation parameters in test_linear_atomic_model.py for DescrptDPA1 class.
- Altered parameters in the descriptor section of test_permutation.py for improved testing.

coderabbitai · 2024-05-08T05:10:40Z

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Commits

Files that changed from the base of the PR and between dbe4bee and 8fea6f7.

Walkthrough

The recent changes involve enhancing type checks, ensuring data immutability, and refining descriptor configurations. These updates aim to enforce type restrictions in LinearAtomicModel, maintain data integrity in se_atten.py through copying, and adjust test configurations and import paths to align with the new standards.

Changes

File Path	Change Summary
`.../linear_atomic_model.py`	Added type check to ensure all sub models are of mixed type.
`.../se_atten.py`	Modified to create a copy of `nlist` before modification.
`.../test_linear_atomic_model.py`, `.../common/dpmodel/test_linear_atomic_model.py`	Updated import paths and `DescrptDPA1` instantiation with new parameters.
`.../test_permutation.py`	Updated descriptor configurations for refined test setups.

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coderabbitai

Actionable comments posted: 2

deepmd/dpmodel/atomic_model/linear_atomic_model.py

deepmd/pt/model/atomic_model/linear_atomic_model.py

deepmd/dpmodel/atomic_model/linear_atomic_model.py

deepmd/pt/model/atomic_model/linear_atomic_model.py

coderabbitai

Actionable comments posted: 2

deepmd/dpmodel/atomic_model/linear_atomic_model.py

deepmd/pt/model/atomic_model/linear_atomic_model.py

codecov · 2024-05-08T05:30:40Z

Codecov Report

Attention: Patch coverage is 69.23077% with 4 lines in your changes are missing coverage. Please review.

Project coverage is 82.25%. Comparing base (6d0874e) to head (8fea6f7).

Files	Patch %	Lines
deepmd/dpmodel/atomic_model/linear_atomic_model.py	66.66%	2 Missing ⚠️
...eepmd/pt/model/atomic_model/linear_atomic_model.py	66.66%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3759      +/-   ##
==========================================
- Coverage   82.25%   82.25%   -0.01%     
==========================================
  Files         513      513              
  Lines       47654    47666      +12     
  Branches     2983     2981       -2     
==========================================
+ Hits        39200    39207       +7     
- Misses       7543     7548       +5     
  Partials      911      911

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

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deepmd/pt/model/descriptor/se_atten.py

Co-authored-by: Han Wang <[email protected]> Signed-off-by: Anyang Peng <[email protected]>

coderabbitai

Actionable comments posted: 3

deepmd/pt/model/descriptor/se_atten.py

## Summary by CodeRabbit - **Bug Fixes** - Enhanced error handling in model initialization to ensure compatibility, now requiring all sub-models to be of mixed type. - **Refactor** - Modified code in `se_atten.py` to create a copy of `nlist` before modifying it, preserving the original `nlist` during subsequent operations. - **Tests** - Updated import statement and instantiation parameters in `test_linear_atomic_model.py` for `DescrptDPA1` class. - Altered parameters in the `descriptor` section of `test_permutation.py` for improved testing.  --------- Signed-off-by: Anyang Peng <[email protected]> Co-authored-by: anyangml <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Han Wang <[email protected]>

fix: raise error for non mixed type model

df49f1a

github-actions bot added the Python label May 8, 2024

[pre-commit.ci] auto fixes from pre-commit.com hooks

3a0be54

for more information, see https://pre-commit.ci

coderabbitai bot reviewed May 8, 2024

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deepmd/dpmodel/atomic_model/linear_atomic_model.py Fixed Show fixed Hide fixed

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anyangml and others added 2 commits May 8, 2024 05:20

fix: precommit

90da1ad

Merge branch 'devel' into fix/linear-mixtype

9d88a86

anyangml requested a review from wanghan-iapcm May 8, 2024 05:23

anyangml marked this pull request as draft May 8, 2024 06:33

anyangml and others added 3 commits May 8, 2024 08:07

fix: nlist copy

7dabcf5

fix: numpy

88fedda

[pre-commit.ci] auto fixes from pre-commit.com hooks

1e7fd2f

for more information, see https://pre-commit.ci

anyangml marked this pull request as ready for review May 8, 2024 08:59

anyangml requested a review from iProzd May 8, 2024 08:59

iProzd approved these changes May 8, 2024

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iProzd linked an issue May 8, 2024 that may be closed by this pull request

[Feature Request] pt: fix get_sel, get_type, etc. in linear_atomic_models #3502

Closed

wanghan-iapcm reviewed May 8, 2024

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deepmd/pt/model/descriptor/se_atten.py Outdated Show resolved Hide resolved

anyangml and others added 2 commits May 9, 2024 09:46

Update deepmd/pt/model/descriptor/se_atten.py

53446dd

Co-authored-by: Han Wang <[email protected]> Signed-off-by: Anyang Peng <[email protected]>

Merge branch 'devel' into fix/linear-mixtype

dbe4bee

coderabbitai bot reviewed May 9, 2024

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deepmd/pt/model/descriptor/se_atten.py Outdated Show resolved Hide resolved

deepmd/pt/model/descriptor/se_atten.py Outdated Show resolved Hide resolved

fix: precommit

8fea6f7

anyangml requested a review from wanghan-iapcm May 9, 2024 02:09

wanghan-iapcm approved these changes May 9, 2024

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wanghan-iapcm added this pull request to the merge queue May 9, 2024

Merged via the queue into deepmodeling:devel with commit 3b59e2b May 9, 2024
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Fix: raise error for non mixed type model #3759

Fix: raise error for non mixed type model #3759

anyangml commented May 8, 2024 •

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Fix: raise error for non mixed type model #3759

Fix: raise error for non mixed type model #3759

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