feat: descriptor provide get_rcut_smth and get_env_protection #3761
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Actionable comments posted: 6
Out of diff range and nitpick comments (1)
source/tests/common/dpmodel/test_descriptor_hybrid.py (1)
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72-99: Add a TODO comment for implementation.+ # TODO: Implement the test logic for self-consistency checksThis method currently sets up test data but does not perform any assertions or function calls. It should have a TODO comment indicating that the test logic needs to be implemented.
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| rng = np.random.default_rng() |
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| rng = np.random.default_rng() | ||
| nf, nloc, nnei = self.nlist.shape |
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| rng = np.random.default_rng() | ||
| nf, nloc, nnei = self.nlist.shape |
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| rng = np.random.default_rng() | ||
| nf, nloc, nnei = self.nlist.shape |
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3761 +/- ##
==========================================
+ Coverage 82.43% 82.44% +0.01%
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Files 517 517
Lines 49185 49264 +79
Branches 2979 2982 +3
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+ Hits 40547 40618 +71
- Misses 7727 7735 +8
Partials 911 911 ☔ View full report in Codecov by Sentry. |
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Han Wang <[email protected]>
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Han Wang <[email protected]>
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Han Wang <[email protected]>
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Han Wang <[email protected]>
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Actionable comments posted: 2
Out of diff range and nitpick comments (1)
source/tests/pt/model/test_dpa2.py (1)
84-85: Consider refining the comment regarding the adjustment ofatolfor "float64" precision.The comment "marginal GPU test cases..." could be expanded to explain why the adjustment is necessary specifically for "float64" precision, which would help maintain clarity and usefulness of the comment for future maintainers or developers.
…deling#3761) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced methods to enhance the calculation of smooth decay radius and environment matrix protection across various descriptor modules. This will improve the precision and reliability of environmental interactions in models. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Han Wang <[email protected]> Co-authored-by: Han Wang <[email protected]> Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
Summary by CodeRabbit