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fix: bugs in uts for polar and dipole fit #3837
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #3837 +/- ##
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Coverage 82.53% 82.53%
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Files 513 513
Lines 49040 49040
Branches 2987 2985 -2
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Hits 40473 40473
Misses 7656 7656
Partials 911 911 ☔ View full report in Codecov by Sentry. |
This reverts commit 07b611e.
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better to use the mixed_type
attribute of the descriptor.
i have provided a few examples, please revise all the mixed_types parameters accordingly.
This bug is totally the same as PR #3837. Fix following trivial bugs in property fit uts: - box was not used in extend_input_and_build_neighbor_list (which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.) - Using of mixed_types is disordered, mismatched with descriptor or sometimes with nlist. Now only use mixed_types==False since the descriptor output is not in mixed types. - Remove useless parameter `fit_diag` and `scale` test in property fitting. Add parameter `intensive` and `bias_method` test in property fitting. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced new parameters `intensive` and `bias_method` for enhanced flexibility in property fitting tests. - Added a new test class `TestInvarianceOutCell` with a method `test_trans` to evaluate invariance under transformations. - Updated existing tests to improve clarity and maintainability by removing the `scale` variable. - **Bug Fixes** - Refactored test methods to ensure correct parameter usage, enhancing the reliability of test outcomes. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Fix following trivial bugs in dipole and polar fit uts: 1. `box` was not used in `extend_input_and_build_neighbor_list` (which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.) 2. Using of `mixed_types` is disordered, mismatched with descriptor or sometimes with nlist. Now only use `mixed_types`==False since the descriptor output is not in mixed types. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Tests** - Improved consistency in parameter handling for various test methods. - Updated `mixed_types` parameter to dynamically use `self.dd0.mixed_types()` across multiple test functions for better flexibility and accuracy. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: Han Wang <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]>
This bug is totally the same as PR deepmodeling#3837. Fix following trivial bugs in property fit uts: - box was not used in extend_input_and_build_neighbor_list (which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.) - Using of mixed_types is disordered, mismatched with descriptor or sometimes with nlist. Now only use mixed_types==False since the descriptor output is not in mixed types. - Remove useless parameter `fit_diag` and `scale` test in property fitting. Add parameter `intensive` and `bias_method` test in property fitting. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced new parameters `intensive` and `bias_method` for enhanced flexibility in property fitting tests. - Added a new test class `TestInvarianceOutCell` with a method `test_trans` to evaluate invariance under transformations. - Updated existing tests to improve clarity and maintainability by removing the `scale` variable. - **Bug Fixes** - Refactored test methods to ensure correct parameter usage, enhancing the reliability of test outcomes. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
This bug is totally the same as PR deepmodeling#3837. Fix following trivial bugs in property fit uts: - box was not used in extend_input_and_build_neighbor_list (which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.) - Using of mixed_types is disordered, mismatched with descriptor or sometimes with nlist. Now only use mixed_types==False since the descriptor output is not in mixed types. - Remove useless parameter `fit_diag` and `scale` test in property fitting. Add parameter `intensive` and `bias_method` test in property fitting. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced new parameters `intensive` and `bias_method` for enhanced flexibility in property fitting tests. - Added a new test class `TestInvarianceOutCell` with a method `test_trans` to evaluate invariance under transformations. - Updated existing tests to improve clarity and maintainability by removing the `scale` variable. - **Bug Fixes** - Refactored test methods to ensure correct parameter usage, enhancing the reliability of test outcomes. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Fix following trivial bugs in dipole and polar fit uts:
box
was not used inextend_input_and_build_neighbor_list
(which means they were all tested in nopbc mode, if shifted coord is outside the box (sometimes) and normalized explicitly, results are not the same.) Input for fitting also used extended_atype instead of atype. (Only same when nopbc.)mixed_types
is disordered, mismatched with descriptor or sometimes with nlist. Now only usemixed_types
==False since the descriptor output is not in mixed types.Summary by CodeRabbit
mixed_types
parameter to dynamically useself.dd0.mixed_types()
across multiple test functions for better flexibility and accuracy.