feat(jax/array-api): DOS fitting #4218
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
📝 Walkthrough📝 WalkthroughWalkthroughThis pull request introduces a new class Changes
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🧰 Additional context used🔇 Additional comments (6)
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Actionable comments posted: 2
🧹 Outside diff range and nitpick comments (1)
source/tests/array_api_strict/fitting/fitting.py (1)
42-45: LGTM: New class implementation is consistent and follows best practices.The
DOSFittingNetclass is well-implemented and consistent with the existingEnergyFittingNetclass. It correctly extendsDOSFittingNetDPand overrides the__setattr__method to use thesetattr_for_general_fittingfunction.Consider refactoring to reduce code duplication:
Since both
EnergyFittingNetandDOSFittingNethave identical__setattr__implementations, you could create a base class or mixin to encapsulate this common behavior. This would adhere more strongly to the DRY principle. Here's a suggested implementation:class GeneralFittingMixin: def __setattr__(self, name: str, value: Any) -> None: value = setattr_for_general_fitting(name, value) return super().__setattr__(name, value) class EnergyFittingNet(GeneralFittingMixin, EnergyFittingNetDP): pass class DOSFittingNet(GeneralFittingMixin, DOSFittingNetDP): passThis refactoring would make the code more maintainable and easier to extend in the future.
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📒 Files selected for processing (4)
- deepmd/dpmodel/fitting/dos_fitting.py (2 hunks)
- deepmd/jax/fitting/fitting.py (2 hunks)
- source/tests/array_api_strict/fitting/fitting.py (2 hunks)
- source/tests/consistent/fitting/test_dos.py (4 hunks)
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🔇 Additional comments (13)
source/tests/array_api_strict/fitting/fitting.py (2)
6-6: LGTM: Import statement is consistent and clear.The new import for
DOSFittingNetasDOSFittingNetDPfollows the existing pattern and clearly indicates its purpose.
Line range hint
1-45: Overall, the changes look good and are well-implemented.The new
DOSFittingNetclass is consistent with the existingEnergyFittingNetclass and follows the same pattern for attribute handling. The code is clean, readable, and adheres to the existing structure of the file.Key points:
- The new import statement is clear and follows the existing pattern.
- The
DOSFittingNetclass is correctly implemented, extendingDOSFittingNetDP.- Both
EnergyFittingNetandDOSFittingNetuse the same attribute setting mechanism, ensuring consistency.A suggestion for refactoring to reduce code duplication has been provided in a previous comment. Consider implementing this to improve maintainability and extensibility of the code.
deepmd/jax/fitting/fitting.py (3)
6-6: LGTM: Import statement for DOSFittingNetDPThe import statement is correctly formatted and imports the necessary base class for the new
DOSFittingNetimplementation.
43-47: LGTM: DOSFittingNet class implementationThe
DOSFittingNetclass is well-implemented:
- It correctly uses the
@flax_moduledecorator.- It properly extends
DOSFittingNetDP.- The
__setattr__method implementation is consistent with theEnergyFittingNetclass, using thesetattr_for_general_fittingfunction.This implementation maintains consistency with the existing code structure and patterns.
6-6: Summary: Successful implementation of DOSFittingNetThe changes in this file successfully introduce the
DOSFittingNetclass, which extendsDOSFittingNetDP. The implementation is consistent with the existingEnergyFittingNetclass and follows the established patterns in the file. These changes appear to be part of the larger feature implementation for DOS fitting mentioned in the PR objectives.To ensure the completeness of the implementation:
Please run the following script to check for any related changes or usages of the new
DOSFittingNetclass:This will help verify that the new class is properly integrated into the codebase and that there are no missing implementations or usages.
Also applies to: 43-47
✅ Verification successful
Verification Successful:
DOSFittingNetProperly IntegratedThe
DOSFittingNetclass is correctly integrated and utilized across the codebase, including in test cases and various model implementations. All relevant usages have been confirmed, ensuring no missing implementations or integrations.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Check for related changes or usages of DOSFittingNet # Search for DOSFittingNet usage echo "Searching for DOSFittingNet usage:" rg --type python -g '!deepmd/jax/fitting/fitting.py' 'DOSFittingNet' # Search for DOS-related changes echo "Searching for DOS-related changes:" rg --type python 'DOS|dos'Length of output: 317
Script:
#!/bin/bash # Description: Check for related changes or usages of DOSFittingNet # Search for DOSFittingNet usage excluding the target file echo "Searching for DOSFittingNet usage excluding deepmd/jax/fitting/fitting.py:" fd --type f --extension py --exclude 'deepmd/jax/fitting/fitting.py' | xargs rg 'DOSFittingNet' # Search for DOS-related changes across Python files echo "Searching for DOS-related changes in Python files:" fd --type f --extension py | xargs rg 'DOS|dos'Length of output: 48335
deepmd/dpmodel/fitting/dos_fitting.py (3)
13-13: LGTM: New import statement added correctly.The new import statement for
to_numpy_arrayis correctly placed and necessary for the changes in theserializemethod.
93-93: LGTM: Improved serialization ofbias_atom_e.The modification ensures that
bias_atom_eis consistently converted to a NumPy array before serialization. This change improves data type consistency in the serialized output.
Line range hint
1-93: Summary: Improved serialization inDOSFittingNetclass.The changes in this file enhance the serialization process of the
DOSFittingNetclass:
- A new import statement for
to_numpy_arrayis added.- The
serializemethod now convertsbias_atom_eto a NumPy array before serialization.These modifications ensure consistent data type representation in the serialized output, which aligns with the PR objective of DOS fitting.
source/tests/consistent/fitting/test_dos.py (5)
15-16: LGTM!The addition of
INSTALLED_ARRAY_API_STRICTandINSTALLED_JAXenhances the test suite's ability to conditionally include tests based on the availability of these libraries.
41-47: LGTM!The conditional imports for JAX are correctly implemented, ensuring that JAX components are only used when available.
48-53: LGTM!The conditional imports for Array API Strict are properly set up, facilitating the use of this backend when it is installed.
93-100: LGTM!The new properties
skip_jaxandskip_array_api_strictcorrectly determine whether to skip tests based on the installation status of JAX and Array API Strict, enhancing test flexibility.
104-105: LGTM!Assigning
jax_classandarray_api_strict_classensures that the appropriate classes are used for testing different backends.
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4218 +/- ##
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Coverage 83.50% 83.51%
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Files 541 541
Lines 52486 52492 +6
Branches 3043 3047 +4
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+ Hits 43830 43837 +7
Misses 7708 7708
+ Partials 948 947 -1 ☔ View full report in Codecov by Sentry. |
Summary by CodeRabbit
New Features
DOSFittingNetclass for enhanced fitting capabilities.Bug Fixes
bias_atom_evariable to ensure consistent data representation.Tests
TestDOSclass with new attributes and methods for better backend evaluation.