fix(tf): fix dplr Python inference #4753
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Fix deepmodeling#4625. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
📝 Walkthrough""" WalkthroughThe updates refine the handling of model type checking, output key naming, and modifier type decoding in the TensorFlow inference module. Additionally, the test suite is updated to accommodate new expected values and an extra model file conversion, aligning with the internal changes in evaluation logic. Changes
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deepmd/tf/infer/deep_eval.py(3 hunks)source/tests/tf/test_dplr.py(2 hunks)
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source/tests/tf/test_dplr.py (1)
deepmd/tf/infer/deep_eval.py (1)
eval(695-777)
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🔇 Additional comments (3)
source/tests/tf/test_dplr.py (3)
24-27: Added conversion for lrdipole modelThe test now converts an additional protobuf text file "lrdipole.pbtxt" to "lrdipole.pb", suggesting that the test requires this model file for some test cases, though it's not used in the current test method.
Would this model be used in future test methods or is there a missing test case that should use this model?
29-38: Updated expected energy and force valuesThe expected values for energy and forces have been updated to reflect changes in the computation logic in the main code. This ensures tests pass with the updated implementation.
58-58: Changed evaluation to use atomic=FalseThe call to
dp.evalnow explicitly setsatomic=Falsewhich aligns with the changes in the main implementation. This ensures we're not trying to extract atomic energies and virials when the modifier is active.
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@ChiahsinChu Could you test whether you get the same result from this PR and v2? |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## devel #4753 +/- ##
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+ Coverage 84.70% 84.73% +0.02%
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Files 697 697
Lines 67424 67425 +1
Branches 3541 3540 -1
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+ Hits 57112 57132 +20
+ Misses 9182 9161 -21
- Partials 1130 1132 +2 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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This PR should have fixed the bug. I got the same results from this one and v2. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
Pull request was closed
Fix deepmodeling#4625. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Bug Fixes** - Improved handling of modifier type decoding for more accurate output. - Corrected model type checking and output dictionary keys during evaluation. - Enhanced input sorting logic for atom types with multiple dimensions. - **Tests** - Updated test data and expected values to reflect recent changes. - Adjusted test logic to align with updated evaluation behavior. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn> (cherry picked from commit 2fa4064)
Fix deepmodeling#4625. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Bug Fixes** - Improved handling of modifier type decoding for more accurate output. - Corrected model type checking and output dictionary keys during evaluation. - Enhanced input sorting logic for atom types with multiple dimensions. - **Tests** - Updated test data and expected values to reflect recent changes. - Adjusted test logic to align with updated evaluation behavior. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn> (cherry picked from commit 2fa4064)
Fix #4625.
Summary by CodeRabbit