fix(cc): add atomic argument to DeepPotBase::computew
#3996
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See deepmodeling#3969 for the background. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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Sequence Diagram(s)DeepPotPT: Conditional Execution Based on
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DeepPotBaseatomic argument to DeepPotBase.computew
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atomic argument to DeepPotBase.computewatomic argument to DeepPotBase::computew
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Outside diff range, codebase verification and nitpick comments (7)
source/api_cc/include/DeepPotTF.h (3)
74-76: Update allcomputemethod calls to include theatomicparameter.The
atomicparameter has been added to the method signature, but none of the calls to this method have been updated accordingly. This could lead to compilation errors or incorrect behavior. Please update the following locations to include theatomicparameter:
source/api_cc/src/DeepTensorTF.ccsource/api_cc/src/DeepTensor.ccsource/api_cc/src/DeepPotTF.ccsource/api_cc/src/DataModifier.ccsource/api_cc/src/DataModifierTF.ccsource/api_cc/src/DeepPotPT.ccsource/api_cc/src/DeepPot.ccAnalysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute` method are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute<'Length of output: 32052
153-155: Integration of theatomicparameter is incomplete.The
atomicparameter has been added to the method signature ofcompute_mixed_type, but none of the calls to this method have been updated to include this new parameter. Please ensure that all calls tocompute_mixed_typeare updated to include theatomicparameter.
- Files to update:
source/api_cc/src/DeepPot.ccsource/api_cc/src/DeepPotTF.ccAnalysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute_mixed_type` method are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute_mixed_type<'Length of output: 4943
Script:
#!/bin/bash # Description: Verify all calls to `compute_mixed_type` method are updated with the new `atomic` parameter. # Search for the method calls to check if the `atomic` parameter is included. rg --type cpp 'compute_mixed_type<' -A 10Length of output: 8729
115-117: Verify the new parameter integration.The
atomicparameter has not been integrated into thecomputemethod signatures inDeepPotTF.cc. Please ensure all instances of thecomputemethod are updated to include theatomicparameter.
- File:
source/api_cc/src/DeepPotTF.cc- Method Signatures:
template void DeepPotTF::compute<double, ENERGYTYPE>(...)template void DeepPotTF::compute<float, ENERGYTYPE>(...)template void DeepPotTF::compute<double, std::vector<ENERGYTYPE>>(...)template void DeepPotTF::compute<float, std::vector<ENERGYTYPE>>(...)Analysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute` method with additional parameters are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute<'Length of output: 32052
Script:
#!/bin/bash # Description: Verify all calls to `compute` method include the new `atomic` parameter. # Test: Search for the method signatures. Expect: Presence of the `atomic` parameter in the method signature. rg --type cpp -A 10 'template void DeepPotTF::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DeepTensorTF::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DeepPotPT::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DipoleChargeModifierTF::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DipoleChargeModifier::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DeepPot::compute<' | grep -A 10 'compute<' rg --type cpp -A 10 'template void DeepPotModelDevi::compute<' | grep -A 10 'compute<'Length of output: 41762
Script:
#!/bin/bash # Description: Verify all calls to `compute` method include the new `atomic` parameter. # Test: Search for the method signatures in the context of the `DeepPotTF.h` file. Expect: Presence of the `atomic` parameter in the method signature. rg --type cpp -A 10 'compute<' source/api_cc/include/DeepPotTF.hLength of output: 66
Script:
#!/bin/bash # Description: Verify all calls to `compute` method include the new `atomic` parameter. # Test: Search for the method signatures in the relevant implementation files. Expect: Presence of the `atomic` parameter in the method signature. rg --type cpp -A 10 'compute<' source/api_cc/src/DeepPotTF.ccLength of output: 3396
source/api_cc/include/DeepPotPT.h (3)
150-151: Update method calls to include the newatomicparameter.The
atomicparameter has been added to thecompute_mixed_typemethod signature, but the method calls have not been updated accordingly. Please ensure all calls to this method are updated to include the newatomicparameter.
- Instances found in
source/api_cc/src/DeepPotTF.cc- Instances found in
source/api_cc/src/DeepPot.ccAnalysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute_mixed_type` method are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute_mixed_type<'Length of output: 4943
Script:
#!/bin/bash # Description: Verify all calls to `compute_mixed_type` method are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurrences of the new signature with `atomic` parameter. rg --type cpp -A 10 'compute_mixed_type<'Length of output: 8729
115-117: Update allcomputemethod calls to include the newatomicparameter.The
atomicparameter has been added to thecomputemethod signature, but the method calls have not been updated to include this new parameter. Please ensure all calls to this method are updated accordingly.
- Files to update:
source/api_cc/src/DeepTensorTF.ccsource/api_cc/src/DeepTensor.ccsource/api_cc/src/DataModifierTF.ccsource/api_cc/src/DataModifier.ccsource/api_cc/src/DeepPotTF.ccsource/api_cc/src/DeepPot.ccAnalysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute` method with additional parameters are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute<'Length of output: 32052
Script:
#!/bin/bash # Description: Verify all calls to `compute` method with additional parameters are updated with the new `atomic` parameter. # Test: Search for the method calls and include more context lines to verify the presence of the `atomic` parameter. rg --type cpp -A 10 'compute<'Length of output: 51990
74-76: Update method calls to include new parameter.The
atomicparameter has been added to thecomputemethod inDeepPotPT.h, but the calls to this method in the source files have not been updated accordingly. Please update all calls to this method to include theatomicparameter.
- Files to update:
source/api_cc/src/DeepTensorTF.ccsource/api_cc/src/DeepPotTF.ccsource/api_cc/src/DataModifierTF.ccsource/api_cc/src/DeepPotPT.ccsource/api_cc/src/DeepPot.ccsource/api_cc/src/DataModifier.ccsource/api_cc/src/DeepTensor.ccAnalysis chain
Verify the new parameter integration.
The
atomicparameter has been added to the method signature. Ensure all calls to this method are updated accordingly.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all calls to `compute` method are updated with the new `atomic` parameter. # Test: Search for the method calls. Expect: Only occurances of the new signature. rg --type cpp -A 5 $'compute<'Length of output: 32052
Script:
#!/bin/bash # Description: Verify the method declaration of `compute` in `DeepPotPT.h` to check for the `atomic` parameter. # Test: Search for the method declaration. Expect: The method declaration includes the `atomic` parameter. rg --type cpp -A 5 'compute' source/api_cc/include/DeepPotPT.hLength of output: 3627
source/api_cc/src/DeepPotTF.cc (1)
835-836: Ensure proper handling of theatomicparameter.The
atomicparameter has been added to the function signature ofcompute_mixed_type. However, not all calls to this function include theatomicparameter. Please update the following instances to pass the correct value foratomic:
source/api_cc/src/DeepPotTF.ccsource/api_cc/src/DeepPot.ccsource/api_cc/tests/test_mixed_type.ccsource/api_c/tests/test_mixed_type.ccsource/api_c/src/c_api.ccsource/api_c/include/deepmd.hppAnalysis chain
Ensure proper handling of the
atomicparameter.The
atomicparameter is added to the function signature. Ensure that all calls to this function pass the correct value foratomic.
Ensure proper handling of the
atomicparameter.The
atomicparameter has been added to the function signature ofcompute_mixed_type. Ensure that all calls to this function pass the correct value foratomic.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `compute_mixed_type` match the new signature. # Test: Search for the function usage. Expect: Only occurrences of the new signature. rg --type cpp -A 5 $'compute_mixed_type'Length of output: 15771
Script:
#!/bin/bash # Description: Verify all function calls to `compute_mixed_type` include the `atomic` parameter. # Test: Search for the function usage and check if the `atomic` parameter is included. Expect: Only occurrences with the `atomic` parameter. rg --type cpp 'compute_mixed_type' -A 0 | grep -v 'atomic'Length of output: 3126
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3996 +/- ##
==========================================
+ Coverage 82.83% 82.90% +0.07%
==========================================
Files 522 522
Lines 50889 50888 -1
Branches 3015 3022 +7
==========================================
+ Hits 42154 42189 +35
+ Misses 7798 7754 -44
- Partials 937 945 +8 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
This may be completed in a separated PR. |
…ng#3996) See deepmodeling#3969 for the background. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced an 'atomic' parameter in various compute functions to enable atomic energy and virial calculations, providing more granular control over computations. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
See #3969 for the background.
Summary by CodeRabbit