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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.43k stars 494 forks source link

breaking: seperate params in dpa2 #3768

Closed iProzd closed 3 months ago

iProzd commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago
Walkthrough ## Walkthrough The updates encompass a significant restructuring in the `deepmd` module, focusing on enhancing flexibility and customization in descriptor handling for machine learning models. New classes for initialization and formation arguments (`RepinitArgs` and `RepformerArgs`) are introduced, impacting various components from utility functions to JSON configuration and testing. These changes aim to streamline argument handling, improving the clarity and functionality of the descriptor setup. ## Changes | File Path | Change Summary | |------------------------------------|----------------| | `.../descriptor/dpa2.py` | Added `RepinitArgs` and `RepformerArgs` classes. Updated `DescrptDPA2` to accommodate these new argument structures. Added new serialization methods. | | `.../utils/argcheck.py` | Refactored argument checking functions to support the new classes. Documentation updated for clarity. | | `examples/water/dpa2/input_torch.json` | Reorganized JSON structure for descriptor configuration, nesting properties under `repinit` and `repformer`. | | `source/tests/pt/model/test_dpa2.py` | Integrated `RepinitArgs` and `RepformerArgs` in test setups to validate the new descriptor configurations. |
Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 43294235d17ee2ef20c701b1d891c3899b051dab and ada7f89c451f061383457988a57fca94d7133341.
Files selected for processing (2) * deepmd/dpmodel/descriptor/dpa2.py (9 hunks) * deepmd/pt/model/descriptor/dpa2.py (10 hunks)
Additional comments not posted (4)
deepmd/pt/model/descriptor/dpa2.py (1)
Line range hint `362-404`: Serialization and deserialization methods correctly handle new argument classes.
deepmd/dpmodel/descriptor/dpa2.py (3)
`57-137`: Expand the docstrings for `serialize` and `deserialize` methods in `RepinitArgs` to ensure clarity on their operations. --- `139-306`: Similarly, expand the docstrings for `serialize` and `deserialize` methods in `RepformerArgs` to ensure clarity on their operations. --- `308-326`: Constructor implementation in `DescrptDPA2` is robust and handles different input types effectively. Suggest adding type annotations to the `init_subclass_params` function for enhanced clarity and maintainability.
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codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 95.03546% with 7 lines in your changes are missing coverage. Please review.

Project coverage is 82.49%. Comparing base (3a6d2c4) to head (ada7f89).

Files Patch % Lines
deepmd/dpmodel/descriptor/dpa2.py 95.00% 4 Missing :warning:
deepmd/pt/model/descriptor/dpa2.py 82.35% 3 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3768 +/- ## ========================================== + Coverage 82.46% 82.49% +0.02% ========================================== Files 515 515 Lines 48550 48633 +83 Branches 2979 2979 ========================================== + Hits 40036 40118 +82 - Misses 7603 7604 +1 Partials 911 911 ```

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