feat(jax/array-api): property fitting #4287
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Signed-off-by: Jinzhe Zeng <[email protected]>
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Actionable comments posted: 2
🧹 Outside diff range and nitpick comments (1)
source/tests/array_api_strict/fitting/fitting.py (1)
45-49: LGTM: Implementation follows established patternThe PropertyFittingNet implementation correctly follows the same pattern as other fitting networks, ensuring consistent attribute handling through setattr_for_general_fitting.
Remove the extra blank line at line 50 to maintain consistent spacing with other class definitions.
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Review profile: CHILL
📒 Files selected for processing (3)
deepmd/jax/fitting/fitting.py(2 hunks)source/tests/array_api_strict/fitting/fitting.py(2 hunks)source/tests/consistent/fitting/test_property.py(4 hunks)
🔇 Additional comments (10)
source/tests/array_api_strict/fitting/fitting.py (2)
8-10: LGTM: Import follows established pattern
The import of PropertyFittingNet follows the same pattern as other fitting imports, maintaining consistency with the codebase.
45-48: Verify attribute handling compatibility
Let's verify that all attributes handled by setattr_for_general_fitting are applicable to PropertyFittingNet.
✅ Verification successful
Based on the search results, I can now generate a final response as we have found the implementation of setattr_for_general_fitting. The function handles specific attributes that are common in fitting networks by converting them to the appropriate array type. Let me provide the verification response:
Attribute handling is compatible and properly implemented
The setattr_for_general_fitting function specifically handles the following attributes that are standard for fitting networks:
- bias_atom_e
- fparam_avg
- fparam_inv_std
- aparam_avg
- aparam_inv_std
- emask
The implementation ensures these attributes are properly converted to array_api_strict arrays or appropriate mask objects, which is exactly what PropertyFittingNet needs for its operations.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Check which attributes are actually used by PropertyFittingNet
# Search for attribute assignments in the base class
echo "Searching for attribute assignments in PropertyFittingNetDP..."
ast-grep --pattern 'self.$_ = $_' | rg "property_fitting.py" -A 1
# Search for attribute references
echo "Searching for attribute usage..."
rg -A 1 "self\.(bias_atom_e|fparam_avg|fparam_inv_std|aparam_avg|aparam_inv_std|emask|nets)" | rg "property_fitting.py"
Length of output: 7139
Script:
#!/bin/bash
# Let's check the implementation of setattr_for_general_fitting and PropertyFittingNetDP
# First, find the implementation of setattr_for_general_fitting
echo "Searching for setattr_for_general_fitting implementation..."
rg -A 10 "def setattr_for_general_fitting"
# Then, find the PropertyFittingNetDP class definition and its attributes
echo "Searching for PropertyFittingNetDP class..."
ast-grep --pattern 'class PropertyFittingNetDP' -A 50
# Also search for any direct attribute assignments or references in PropertyFittingNet
echo "Searching for PropertyFittingNet attribute usage..."
rg -A 2 "PropertyFittingNet.*\.(bias_atom_e|fparam_avg|fparam_inv_std|aparam_avg|aparam_inv_std|emask|nets) ="
Length of output: 2088
deepmd/jax/fitting/fitting.py (3)
8-10: LGTM! Import follows established patterns.
The import of PropertyFittingNet and its aliasing as PropertyFittingNetDP is consistent with the existing code structure.
53-59: LGTM! Class implementation follows established patterns.
The PropertyFittingNet class is correctly implemented with:
- Proper registration with BaseFitting using a unique identifier
- Consistent use of the flax_module decorator
- Standard attribute handling through setattr_for_general_fitting
53-58: Verify registration uniqueness and implementation consistency.
Let's ensure the implementation maintains consistency across the codebase.
✅ Verification successful
Let me try a different search pattern to gather more comprehensive information.
Registration is unique and implementation follows the pattern
The verification shows:
- The "property" registration identifier is unique across the codebase
- All fitting networks in the JAX implementation consistently use
setattr_for_general_fitting - The implementation follows the same pattern as other fitting types ("ener", "dos") in the same file
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Verify registration uniqueness and implementation consistency
# Test 1: Check if "property" identifier is unique in BaseFitting registrations
echo "Checking for duplicate 'property' registrations..."
rg "@BaseFitting\.register\([\"']property[\"']\)" -g '!fitting.py'
# Test 2: Check if all FittingNet classes in JAX implementation use setattr_for_general_fitting
echo "Checking FittingNet implementations..."
ast-grep --pattern 'class $_FittingNet($_) {
def __setattr__($_, $_) {
$_ = setattr_for_general_fitting($_, $_)
$_
}
}'
Length of output: 410
Script:
#!/bin/bash
# Search for all BaseFitting registrations to verify uniqueness
echo "All BaseFitting registrations:"
rg "@BaseFitting\.register" -A 1
# Search for all FittingNet classes to check implementation patterns
echo -e "\nAll FittingNet class definitions:"
ast-grep --pattern 'class $_FittingNet($_) {
$$$
}'
# Search for all setattr_for_general_fitting usages
echo -e "\nAll setattr_for_general_fitting usages:"
rg "setattr_for_general_fitting"
Length of output: 1767
source/tests/consistent/fitting/test_property.py (5)
20-21: Appropriate inclusion of JAX and Array API Strict imports
The addition of INSTALLED_ARRAY_API_STRICT and INSTALLED_JAX enables conditional testing based on the availability of these backends, enhancing the test suite's flexibility.
37-43: Correct conditional import of JAX modules
The code appropriately imports JAX-related modules when INSTALLED_JAX is True and provides a fallback definition otherwise. This ensures that tests only run when JAX is available.
44-52: Proper handling of Array API Strict imports
The conditional import of array_api_strict and related modules is correctly implemented, aligning with the existing pattern for other backends.
111-112: Consistent class assignments for new backends
The assignments of jax_class and array_api_strict_class follow the established pattern for other backend classes, maintaining consistency in the test framework.
209-227: Addition of eval_jax method is well-implemented
The eval_jax method correctly evaluates the property using JAX, mirroring the structure of existing evaluation methods for other backends.
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Btw, I don't find doc for property |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4287 +/- ##
=======================================
Coverage 84.33% 84.33%
=======================================
Files 555 555
Lines 51878 51885 +7
Branches 3048 3052 +4
=======================================
+ Hits 43751 43758 +7
Misses 7167 7167
Partials 960 960 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <[email protected]>
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Actionable comments posted: 0
🧹 Outside diff range and nitpick comments (2)
deepmd/jax/fitting/fitting.py (2)
57-62: Add documentation for the property fitting feature.While the implementation follows the established pattern correctly, documentation for the property fitting feature is missing. Consider adding:
- Docstring explaining the purpose and usage of PropertyFittingNet
- Examples of typical use cases
- Description of supported properties and their configurations
57-62: Documentation needed for the property fitting feature.Based on the PR comments and code review, comprehensive documentation is needed for the property fitting feature. This should include:
- API documentation
- Usage examples
- Integration guidelines
- Configuration options
Would you like me to help create a documentation template or open a GitHub issue to track this documentation task?
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (2)
deepmd/jax/fitting/fitting.py(2 hunks)source/tests/array_api_strict/fitting/fitting.py(2 hunks)
🚧 Files skipped from review as they are similar to previous changes (1)
- source/tests/array_api_strict/fitting/fitting.py
🔇 Additional comments (2)
deepmd/jax/fitting/fitting.py (2)
12-14: LGTM: Import statement follows the established pattern.
The import of PropertyFittingNetDP is consistent with the module's import structure for other fitting networks.
57-62: Verify test coverage for PropertyFittingNet.
Let's verify the test coverage for the new property fitting implementation:
Summary by CodeRabbit
New Features
PropertyFittingNetclass for enhanced property-specific fitting operations.Bug Fixes
Tests