feat(jax/array-api): se_t_tebd #4288
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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| data.pop("type") | ||
| variables = data.pop("@variables") | ||
| embeddings = data.pop("embeddings") | ||
| env_mat = data.pop("env_mat") |
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Unused local variable Note
📝 WalkthroughWalkthroughThe pull request introduces several modifications across multiple files related to the Changes
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Actionable comments posted: 7
🧹 Outside diff range and nitpick comments (2)
source/tests/array_api_strict/descriptor/se_t_tebd.py (2)
25-39: Consider adding type hints and improving documentation.While the implementation is correct, consider these improvements for better maintainability:
- Add type hints for class attributes
- Add a class docstring explaining its purpose and relationship with the base class
- Enhance the comment about env_mat to explain why it doesn't store any value
Example improvements:
class DescrptBlockSeTTebd(DescrptBlockSeTTebdDP): """Array API strict implementation of DescrptBlockSeTTebd. This class provides attribute conversion and deserialization for the strict array API backend. """ mean: Any # TODO: Use proper array type stddev: Any # TODO: Use proper array type embeddings: Optional[NetworkCollection] embeddings_strip: Optional[NetworkCollection] emask: PairExcludeMask def __setattr__(self, name: str, value: Any) -> None: # ... rest of the implementation
41-47: Consider adding type hints and class documentation.The implementation is correct, but would benefit from similar documentation improvements:
- Add type hints for class attributes
- Add a class docstring
Example improvements:
class DescrptSeTTebd(DescrptSeTTebdDP): """Array API strict implementation of DescrptSeTTebd. This class handles deserialization of se_ttebd and type_embedding components. """ se_ttebd: DescrptBlockSeTTebd type_embedding: TypeEmbedNet def __setattr__(self, name: str, value: Any) -> None: # ... rest of the implementation
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📒 Files selected for processing (5)
deepmd/dpmodel/descriptor/se_t_tebd.py(7 hunks)deepmd/jax/descriptor/se_t_tebd.py(1 hunks)doc/model/train-se-e3-tebd.md(1 hunks)source/tests/array_api_strict/descriptor/se_t_tebd.py(1 hunks)source/tests/consistent/descriptor/test_se_t_tebd.py(4 hunks)
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deepmd/dpmodel/descriptor/se_t_tebd.py
712-712: Local variable ng is assigned to but never used
Remove assignment to unused variable ng
(F841)
803-803: Local variable env_mat is assigned to but never used
Remove assignment to unused variable env_mat
(F841)
🪛 GitHub Check: CodeQL
deepmd/dpmodel/descriptor/se_t_tebd.py
[notice] 803-803: Unused local variable
Variable env_mat is not used.
🔇 Additional comments (11)
source/tests/array_api_strict/descriptor/se_t_tebd.py (1)
1-23: LGTM! Well-organized imports and clear file structure.
The imports are properly organized, with clear separation between typing, base classes, and utilities. The use of aliases for base classes helps avoid naming conflicts.
doc/model/train-se-e3-tebd.md (1)
1-1: LGTM! Documentation accurately reflects JAX backend support.
The changes appropriately document the addition of JAX as a supported backend for the se_e3_tebd descriptor, maintaining consistency with the implementation changes.
Also applies to: 4-4
source/tests/consistent/descriptor/test_se_t_tebd.py (5)
18-19: LGTM: Import statements follow the existing pattern.
The new imports for backend flags are correctly placed and consistent with the existing codebase structure.
33-42: LGTM: Backend class imports are properly structured.
The conditional imports for JAX and Array API Strict backends follow the established pattern and handle missing dependencies gracefully.
149-150: LGTM: Skip properties are correctly implemented.
The new skip properties follow the established pattern and correctly determine test execution based on backend availability.
155-156: LGTM: Class attributes are properly defined.
The new backend class attributes maintain consistency with the existing pattern and are correctly initialized with their respective imported classes.
236-254: LGTM: Evaluation methods are correctly implemented.
The new evaluation methods for JAX and Array API Strict backends follow the established pattern and maintain consistency with existing evaluation methods.
deepmd/jax/descriptor/se_t_tebd.py (1)
42-43: Ensure value has required attributes before creating PairExcludeMask.
When setting the "emask" attribute, you access value.ntypes and value.exclude_types:
value = PairExcludeMask(value.ntypes, value.exclude_types)Please ensure that value has the ntypes and exclude_types attributes to prevent potential AttributeErrors.
Consider adding type checks or exception handling if necessary.
deepmd/dpmodel/descriptor/se_t_tebd.py (3)
326-334: Code refactoring enhances compatibility with array backends.
The refactored code correctly utilizes the array API functions from array_api_compat, improving compatibility across different array backends. The reshaping and manipulation of arrays are appropriately handled.
346-347: Correct concatenation of type embeddings.
The concatenation of atype_embd with grrg is properly implemented, ensuring that the output includes the type embeddings when concat_output_tebd is True.
380-381: Accurate serialization of mean and standard deviation.
The use of to_numpy_array ensures that davg and dstd are serialized correctly, maintaining data integrity during the serialization process.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4288 +/- ##
==========================================
+ Coverage 84.29% 84.31% +0.02%
==========================================
Files 553 554 +1
Lines 51820 51887 +67
Branches 3052 3052
==========================================
+ Hits 43683 43751 +68
Misses 7177 7177
+ Partials 960 959 -1 ☔ View full report in Codecov by Sentry. |
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