chore(pt): make comm_dict for dpa2 noncompulsory when nghost is 0

[njzjz]

Construct and pass a mapping instead when there is no ghost atom.

Summary by CodeRabbit

• New Features

  • Introduced a new test class to evaluate the DeepPot model without periodic boundary conditions, enhancing testing coverage.

• Bug Fixes

  • Corrected the order of returned values in existing tests for clarity and accuracy.

• Documentation

  • Updated the cleanup process in test classes to improve test execution consistency.

• Chores

  • Simplified the TearDown methods in multiple test classes, removing unnecessary file deletion steps.

[coderabbitai]

Walkthrough

Walkthrough

The changes involve modifications to the DeepPotPT::compute function to enhance message passing logic based on the presence of ghost atoms. Additionally, the TearDown methods in several test classes have been simplified to empty implementations, removing file deletion operations. A new test class has been introduced to evaluate the DeepPot model under non-periodic boundary conditions, while existing tests have been refined for accuracy and clarity.

Changes

Files	Change Summary
source/api_cc/src/DeepPotPT.cc	Modified the DeepPotPT::compute function to include conditional logic for message passing based on nghost. Created a mapping_tensor when nghost is zero to handle scenarios without ghost atoms. Updated calls to module.run_method to use the new tensor.
source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc	Removed file deletion from the TearDown method in TestInferDeepPotAFParamAParamPt, resulting in an empty method.
source/api_cc/tests/test_deeppot_dpa_pt.cc	Introduced TestInferDeepPotDpaPtNopbc for testing without periodic boundary conditions. Simplified TearDown in TestInferDeepPotDpaPt to an empty method. Corrected the order of returned values from dp.eval method in TestInferDeepPotDpaPt.
source/api_cc/tests/test_deeppot_pt.cc	Modified the TearDown method in TestInferDeepPotAPt to remove file deletion, resulting in an empty implementation.

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[coderabbitai]

Actionable comments posted: 4

Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between ba9f02f and 9381a13.

Files selected for processing (4)

• source/api_cc/src/DeepPotPT.cc (3 hunks)
• source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc (1 hunks)
• source/api_cc/tests/test_deeppot_dpa_pt.cc (3 hunks)
• source/api_cc/tests/test_deeppot_pt.cc (1 hunks)

Additional comments not posted (7)

source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc (1)

98-98: Possible residual file due to empty TearDown() method

The TearDown() method is now empty after removing the file deletion operation. If fparam_aparam.pb is still being generated during tests, it may remain on the filesystem after tests complete, potentially affecting subsequent test runs or causing unintended side effects.

Please verify whether fparam_aparam.pb is still created during the tests. If it is no longer generated or needed, consider removing the empty TearDown() method to clean up the code. If the file is still generated, reintroducing the file deletion ensures a clean test environment.

Run the following script to check if fparam_aparam.pb is being generated or used:

Verification successful

---

Remove empty TearDown() method

The empty TearDown() method in source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc can be safely removed. Our verification confirms that:

1. The file does not create, use, or manipulate 'fparam_aparam.pb'.
2. There are no visible file operations or resource allocations that would require cleanup.

Removing this empty method will improve code cleanliness without affecting the test's functionality.

Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash # Description: Search for code that creates or manipulates 'fparam_aparam.pb' # Test: Find any occurrences of 'fparam_aparam.pb' in the codebase # Expectation: No code should be generating or using 'fparam_aparam.pb' rg 'fparam_aparam\.pb' --type cpp 

Length of output: 5977

---

Script:

#!/bin/bash # Description: Search for any usage of 'fparam_aparam.pb' in the file under review and check for other potential cleanup operations # Search for 'fparam_aparam.pb' in the specific file echo "Searching for 'fparam_aparam.pb' usage in test_deeppot_a_fparam_aparam_pt.cc:" rg 'fparam_aparam\.pb' source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc # Check for any file operations or resource allocations that might need cleanup echo -e "\nChecking for file operations or resource allocations:" rg -i '(fopen|malloc|new|create)' source/api_cc/tests/test_deeppot_a_fparam_aparam_pt.cc 

Length of output: 464

source/api_cc/tests/test_deeppot_dpa_pt.cc (4)

39-39: Corrected the order of return values in the comment

The updated comment now correctly reflects the order of the returned values from dp.eval as e, f, v, ae, av. This improves code clarity.

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227-227: Verify the model path in dp.init

The model is initialized using a relative path "../../tests/infer/deeppot_dpa.pth". Ensure that this path is correct and accessible during test execution to prevent file not found errors.

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174-174: Handling empty box for non-periodic boundary conditions

Initializing box as an empty vector correctly represents non-periodic boundary conditions. Confirm that the DeepPot model and dp.compute method properly handle an empty box without errors.

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250-393: Addition of comprehensive tests for non-periodic boundary conditions

The new test cases in TestInferDeepPotDpaPtNopbc effectively validate the DeepPot model under non-periodic boundary conditions. The use of atomic computations and neighbor lists enhances test coverage.

source/api_cc/src/DeepPotPT.cc (2)

167-167: Declaration of mapping_tensor

The declaration of c10::optional<torch::Tensor> mapping_tensor; is appropriate to allow for an optional tensor that may or may not be initialized based on conditions.

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200-205: Proper Initialization of mapping_tensor When nghost == 0

The code correctly initializes mapping_tensor when do_message_passing == 1 && nghost == 0, handling the case where there are no ghost atoms (e.g., serial non-periodic boundary conditions). This ensures that mapping_tensor is set to a valid tensor for subsequent processing.

[codecov]

Codecov Report

Attention: Patch coverage is 97.97980% with 2 lines in your changes missing coverage. Please review.

Project coverage is 83.12%. Comparing base (ba9f02f) to head (9381a13).
Report is 194 commits behind head on devel.

Files with missing lines	Patch %	Lines
source/api_cc/src/DeepPotPT.cc	75.00%	0 Missing and 2 partials ⚠️

Additional details and impacted files

@@ Coverage Diff @@ ## devel #4144 +/- ## ========================================== + Coverage 83.09% 83.12% +0.02%  ========================================== Files 533 533 Lines 52221 52313 +92 Branches 3032 3046 +14 ========================================== + Hits 43394 43484 +90  + Misses 7881 7879 -2  - Partials 946 950 +4 

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