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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.43k stars 494 forks source link

Fix: raise error for non mixed type model #3759

Closed anyangml closed 3 months ago

anyangml commented 3 months ago

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coderabbitai[bot] commented 3 months ago

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Commits Files that changed from the base of the PR and between dbe4beeef723089d30a521193b540ae89c23b13b and 8fea6f7c41408de91059e73b5c794685086d6e3c.

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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codecov[bot] commented 3 months ago

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 :warning:
...eepmd/pt/model/atomic_model/linear_atomic_model.py 66.66% 2 Missing :warning:
Additional details and impacted files ```diff @@ 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 ```

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