feat: support exclude atypes in atomic model #3357
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3357 +/- ##
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+ Coverage 75.91% 75.98% +0.07%
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Files 416 416
Lines 35057 35160 +103
Branches 1614 1614
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+ Hits 26612 26715 +103
Misses 7577 7577
Partials 868 868 ☔ View full report in Codecov by Sentry. |
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…s. (#3389) This PR also - introduce atomic_output_def used wraps the fitting_output_def. - atomic_output_def will be used by make_model - add missing ut for pair and atom exclusions in dpmodel See also #3357 --------- Co-authored-by: Han Wang <[email protected]>
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Add JAX energy model without grad support. The grad support needs discussion. Array API is not supported in this PR as it needs more effort. (JAX has more APIs than Array API) This PR also fixes a `skip_tf` bug introduced in #3357. When no `@property` was added, `xx.skip_tf` is always cast to `True`. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit ## Release Notes - **New Features** - Enhanced `BaseAtomicModel` and `DPAtomicModel` classes with improved array compatibility and new output definitions. - Introduced new classes and attributes for better model flexibility and customization. - Added `EnergyFittingNet` and `DOSFittingNet` for advanced fitting capabilities. - New functions `get_standard_model` and `get_model` for flexible model creation based on input data. - Added `BaseDescriptor` and `BaseFitting` classes to streamline descriptor and fitting processes. - Introduced `EnergyModel` class for improved atomic model handling. - **Bug Fixes** - Updated serialization logic for consistency across models. - **Tests** - Enhanced testing framework to support JAX operations and added methods for JAX model evaluation. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <[email protected]>
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With this pr, we do not need to implement the exclude types for each descriptor and fitting.