Included more united tests to improve code coverage #253
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…in TensorNet class
…oat_th and including linear layer in TensorNet to match the original implementations
WalkthroughThis update primarily involves modifications to the Changes
Recent Review DetailsConfiguration used: .coderabbit.yaml Files selected for processing (5)
Files skipped from review due to trivial changes (1)
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Actionable comments posted: 1
Out of diff range and nitpick comments (1)
src/matgl/graph/data.py (1)
[!TIP]
Codebase VerificationThe verification process has revealed that the
include_magmomparameter is still being used in various parts of the codebase, including test scripts and within thecollate_fn_pesfunction itself. This contradicts the initial assumption that removinginclude_magmomwould not affect other parts of the codebase. Here are the specific locations whereinclude_magmomis still in use:
tests/utils/test_training.py: The parameter is used in a partial function application.tests/graph/test_data.py: Similar usage as intest_training.py.src/matgl/graph/data.py: The parameter is defined and used within thecollate_fn_pesfunction and in setting up the default collate function based on dataset labels.Given this information, it is clear that the removal of
include_magmomfrom thecollate_fn_pesfunction would likely lead to issues unless these references are also updated or the design decision is reconsidered.Action Required:
- Review the necessity of the
include_magmomparameter in the context of the entire project.- Update all references to
collate_fn_pesthat useinclude_magmomor reconsider the removal of this parameter if it is deemed essential for certain functionalities.Analysis chain
Line range hint
1-603: Removal ofinclude_magmomfromcollate_fn_pessimplifies the function as intended.Scripts Executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify the impact of removing `include_magmom` on other parts of the codebase. # Test: Search for any usage of `include_magmom`. Expect: No occurrences. rg --type python $'include_magmom'Length of output: 64
Script:
#!/bin/bash # Description: Verify the impact of removing `include_magmom` on other parts of the codebase. # Test: Search for any usage of `include_magmom` in Python files. Expect: No occurrences. rg --type py 'include_magmom'Length of output: 647
| cg_rsh_0_without_pi = generate_clebsch_gordan_rsh(lmax_0, False) | ||
| expected_cg_rsh_0_without_pi = torch.eye(1).unsqueeze(0) # Expected cg_rsh without parity invariance result | ||
| assert torch.allclose( | ||
| cg_rsh_0_without_pi, expected_cg_rsh_0_without_pi, atol=1e-4 | ||
| ) # Use torch.allclose for numerical comparisons |
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Ensure consistency in testing for parity invariance.
The new test case added for generating Clebsch-Gordan coefficients without parity invariance (generate_clebsch_gordan_rsh(lmax_0, False)) is a good addition for coverage. However, it's crucial to ensure that similar tests are added for other values of lmax (e.g., lmax_1, lmax_2) to maintain consistency and thoroughness in test coverage.
Summary
Included more united tests to improve code coverage
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: