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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
1.41k stars 487 forks source link

feat: add has_message_passing API #3851

Closed njzjz closed 1 month ago

njzjz commented 1 month ago

Fix #3713. Fix #3733. This is a breaking change.

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago
Walkthrough ## Walkthrough The recent changes introduce a new method `has_message_passing` across various descriptor classes in the `deepmd` project. This method returns a boolean value indicating whether a descriptor or descriptor block has message passing capability. These additions are spread across multiple files and modules within `deepmd/dpmodel/descriptor` and `deepmd/pt/model/descriptor`. ## Changes | Files/Modules | Change Summary | |------------------------------------------------------------|------------------------------------------------------------------------------------------------| | `deepmd/.../dpa1.py`, `deepmd/.../dpa2.py` | Added `has_message_passing(self) -> bool` method to indicate message passing capability. | | `deepmd/.../descriptor.py` | Introduced abstract method `has_message_passing` in `DescriptorBlock` class. | | `deepmd/.../repformers.py` | Added `has_message_passing(self) -> bool` method to `DescriptorBlock` class. | | `deepmd/.../se_a.py`, `deepmd/.../se_atten.py`, `deepmd/.../se_t.py` | Added `has_message_passing(self) -> bool` method to `Descriptor` class. | ## Assessment against linked issues | Objective (Issue #) | Addressed | Explanation | |-------------------------------------------------------------------|-----------|-----------------------------------------------------| | Replace string search with API call in freeze function (#3713) | ❓ | The changes add `has_message_passing` but do not directly address replacing string search. | | Implement API to decide if message passing is needed (#3733) | ✅ | |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between a87e3c2365b8409d2002a1b6f7743d04d5e5463c and 6e441a54d4fbd76c56db9ca2aef64561d0811a16.
Files selected for processing (11) * deepmd/dpmodel/descriptor/descriptor.py (1 hunks) * deepmd/dpmodel/descriptor/dpa1.py (2 hunks) * deepmd/dpmodel/descriptor/dpa2.py (1 hunks) * deepmd/dpmodel/descriptor/repformers.py (1 hunks) * deepmd/pt/model/descriptor/descriptor.py (1 hunks) * deepmd/pt/model/descriptor/dpa1.py (1 hunks) * deepmd/pt/model/descriptor/dpa2.py (1 hunks) * deepmd/pt/model/descriptor/repformers.py (1 hunks) * deepmd/pt/model/descriptor/se_a.py (2 hunks) * deepmd/pt/model/descriptor/se_atten.py (1 hunks) * deepmd/pt/model/descriptor/se_t.py (2 hunks)
Files skipped from review as they are similar to previous changes (6) * deepmd/dpmodel/descriptor/dpa1.py * deepmd/dpmodel/descriptor/dpa2.py * deepmd/pt/model/descriptor/dpa1.py * deepmd/pt/model/descriptor/dpa2.py * deepmd/pt/model/descriptor/se_a.py * deepmd/pt/model/descriptor/se_t.py
Additional comments not posted (5)
deepmd/dpmodel/descriptor/descriptor.py (1)
`129-131`: The addition of the abstract method `has_message_passing` is correctly implemented and well-documented.
deepmd/pt/model/descriptor/descriptor.py (1)
`172-174`: The addition of the abstract method `has_message_passing` is correctly implemented and well-documented.
deepmd/pt/model/descriptor/repformers.py (1)
`552-554`: The implementation of the method `has_message_passing` in `DescrptBlockRepformers` correctly overrides the abstract method from the base class and is well-documented.
deepmd/pt/model/descriptor/se_atten.py (1)
`584-587`: The implementation of `has_message_passing` correctly returns `False`, aligning with the PR objectives and the AI-generated summary.
deepmd/dpmodel/descriptor/repformers.py (1)
`390-393`: Validate return type consistency for `has_message_passing`. Please verify that all implementations of `has_message_passing` across different classes return a consistent type. This is crucial for maintaining type safety and expected behavior across the module.
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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 80.64516% with 12 lines in your changes missing coverage. Please review.

Project coverage is 82.67%. Comparing base (f23c77e) to head (6e441a5). Report is 2 commits behind head on devel.

Files Patch % Lines
deepmd/dpmodel/descriptor/dpa1.py 50.00% 2 Missing :warning:
deepmd/pt/model/descriptor/se_t.py 50.00% 2 Missing :warning:
deepmd/dpmodel/atomic_model/linear_atomic_model.py 50.00% 1 Missing :warning:
...eepmd/dpmodel/atomic_model/pairtab_atomic_model.py 50.00% 1 Missing :warning:
deepmd/dpmodel/descriptor/dpa2.py 50.00% 1 Missing :warning:
deepmd/dpmodel/descriptor/hybrid.py 50.00% 1 Missing :warning:
deepmd/dpmodel/descriptor/repformers.py 50.00% 1 Missing :warning:
deepmd/dpmodel/descriptor/se_t.py 0.00% 1 Missing :warning:
deepmd/pt/model/descriptor/se_r.py 50.00% 1 Missing :warning:
deepmd/pt/model/model/frozen.py 66.66% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3851 +/- ## ========================================== + Coverage 82.63% 82.67% +0.03% ========================================== Files 515 515 Lines 49533 49609 +76 Branches 2985 2985 ========================================== + Hits 40932 41013 +81 + Misses 7690 7686 -4 + Partials 911 910 -1 ```

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