feat: add has_message_passing API #3851

njzjz · 2024-06-04T00:01:38Z

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

Summary by CodeRabbit

New Features
- Introduced a new method has_message_passing across various descriptor classes. This method returns a boolean indicating whether the descriptor has message passing capability.

Signed-off-by: Jinzhe Zeng <[email protected]>

coderabbitai · 2024-06-04T00:01:51Z

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 a87e3c2 and 6e441a5.

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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coderabbitai

Actionable comments posted: 1

deepmd/pt/model/descriptor/se_a.py

codecov · 2024-06-04T00:12:03Z

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 122 commits behind head on devel.

Files with missing lines	Patch %	Lines
deepmd/dpmodel/descriptor/dpa1.py	50.00%	2 Missing ⚠️
deepmd/pt/model/descriptor/se_t.py	50.00%	2 Missing ⚠️
deepmd/dpmodel/atomic_model/linear_atomic_model.py	50.00%	1 Missing ⚠️
...eepmd/dpmodel/atomic_model/pairtab_atomic_model.py	50.00%	1 Missing ⚠️
deepmd/dpmodel/descriptor/dpa2.py	50.00%	1 Missing ⚠️
deepmd/dpmodel/descriptor/hybrid.py	50.00%	1 Missing ⚠️
deepmd/dpmodel/descriptor/repformers.py	50.00%	1 Missing ⚠️
deepmd/dpmodel/descriptor/se_t.py	0.00%	1 Missing ⚠️
deepmd/pt/model/descriptor/se_r.py	50.00%	1 Missing ⚠️
deepmd/pt/model/model/frozen.py	66.66%	1 Missing ⚠️

Additional details and impacted files

@@            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

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

CaRoLZhangxy

Maybe the return value of has_message_passing of dpa1 and dpa2 descriptor should be decided by the return value of the same method in se_atten and reformer descriptors. Then the definition of has_message_passing of these descriptors should be added

Signed-off-by: Jinzhe Zeng <[email protected]>

coderabbitai

Actionable comments posted: 2

Outside diff range and nitpick comments (1)

deepmd/dpmodel/descriptor/repformers.py (1)

390-393: Ensure consistency in method documentation.

The method documentation could be more descriptive. Consider explaining what "message passing" means in this context to help future developers understand its use.

deepmd/dpmodel/descriptor/repformers.py

Fix deepmodeling#3713. Fix deepmodeling#3733. This is a breaking change.  ## Summary by CodeRabbit - **New Features** - Introduced a new method `has_message_passing` across various descriptor classes. This method returns a boolean indicating whether the descriptor has message passing capability.  --------- Signed-off-by: Jinzhe Zeng <[email protected]>

njzjz added 3 commits June 3, 2024 18:14

checkpoint

b5e8bce

Signed-off-by: Jinzhe Zeng <[email protected]>

update frozen models

e0ca761

Signed-off-by: Jinzhe Zeng <[email protected]>

update test rets

a87e3c2

njzjz requested review from iProzd, CaRoLZhangxy and wanghan-iapcm June 4, 2024 00:01

github-actions bot added Python C++ LAMMPS labels Jun 4, 2024

njzjz changed the title ~~add has_message_passing API~~ feat: add has_message_passing API Jun 4, 2024

This was linked to issues Jun 4, 2024

Replace string search with API call in freeze function #3713

Closed

This should be fixed after implement api to decide whether need to #3733

Closed

coderabbitai bot reviewed Jun 4, 2024

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deepmd/pt/model/descriptor/se_a.py Outdated Show resolved Hide resolved

CaRoLZhangxy reviewed Jun 4, 2024

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wanghan-iapcm approved these changes Jun 4, 2024

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njzjz added 3 commits June 4, 2024 16:39

add API to DescriptorBlock

8ddbc65

Signed-off-by: Jinzhe Zeng <[email protected]>

fix typo

daa71b4

Signed-off-by: Jinzhe Zeng <[email protected]>

regenerate models

6e441a5

Signed-off-by: Jinzhe Zeng <[email protected]>

coderabbitai bot reviewed Jun 4, 2024

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deepmd/dpmodel/descriptor/repformers.py Show resolved Hide resolved

njzjz requested a review from CaRoLZhangxy June 4, 2024 21:26

CaRoLZhangxy approved these changes Jun 5, 2024

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wanghan-iapcm added this pull request to the merge queue Jun 6, 2024

github-merge-queue bot removed this pull request from the merge queue due to failed status checks Jun 6, 2024

njzjz added this pull request to the merge queue Jun 6, 2024

Merged via the queue into deepmodeling:devel with commit 1a02e56 Jun 6, 2024
60 checks passed

njzjz deleted the has_message_passing branch June 6, 2024 04:25

coderabbitai bot mentioned this pull request Nov 15, 2024

fix(jax): handle DPA-2 pbc/nopbc without mapping #4363

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feat: add has_message_passing API #3851

feat: add has_message_passing API #3851

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feat: add has_message_passing API #3851

feat: add has_message_passing API #3851

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