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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
1.41k stars 487 forks source link

fix(tf): throw RuntimeError for se_a + type_embedding #3861

Closed njzjz closed 3 weeks ago

njzjz commented 1 month ago

Fix #3541.

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago

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Commits Files that changed from the base of the PR and between de3b048bd6a943f24fb33c43b60331f7beca1ef5 and 81eaea31eb84221b627e4cc6846ec1aa5bcfae73.

Walkthrough

The primary change involves introducing a new attribute use_tebd in the DescriptorSeA class in deepmd/tf/descriptor/se_a.py. This attribute is initialized in the constructor and set based on specific conditions in the _pass_filter method. Additionally, the serialize method has been updated to handle serialization logic depending on the value of use_tebd. A new assertion using assertRaises for RuntimeError has also been added in the test file test_model_se_a_type.py.

Changes

File Change Summary
deepmd/tf/descriptor/se_a.py Added use_tebd attribute, initialized it in the constructor, set it in _pass_filter, and used it in serialize
source/tests/tf/test_model_se_a_type.py Added a new assertion using assertRaises for RuntimeError in the test_model function

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant DescriptorSeA
    participant Serializer

    User->>DescriptorSeA: Create instance
    DescriptorSeA->>DescriptorSeA: Initialize use_tebd

    User->>DescriptorSeA: Call _pass_filter
    DescriptorSeA->>DescriptorSeA: Set use_tebd based on conditions

    User->>DescriptorSeA: Call serialize
    DescriptorSeA->>DescriptorSeA: Check use_tebd
    DescriptorSeA->>Serializer: Serialize based on use_tebd

Assessment against linked issues

Objective Addressed Explanation
Handle type embedding in DescrptSeA.serialize (#3541) ✅
Ensure use_tebd attribute is set and used correctly ✅
Add necessary tests for new functionality ✅

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 83.33333% with 1 line in your changes missing coverage. Please review.

Project coverage is 82.67%. Comparing base (c71ece3) to head (81eaea3).

Files Patch % Lines
deepmd/tf/descriptor/se_a.py 83.33% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3861 +/- ## ======================================= Coverage 82.66% 82.67% ======================================= Files 517 517 Lines 49724 49729 +5 Branches 2984 2985 +1 ======================================= + Hits 41106 41111 +5 Misses 7708 7708 Partials 910 910 ```

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