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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
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[r2] fix: move resnet_dt checking from graph to tabulate #3952

Closed njzjz closed 1 week ago

njzjz commented 1 week ago

Fix #3950. Backport a part of #3263 to r2 (the whole of #3263 is not likely to be backported).

Summary by CodeRabbit

coderabbitai[bot] commented 1 week ago
Walkthrough ## Walkthrough The updates in `deepmd/utils/graph.py` and `deepmd/utils/tabulate.py` enhance the functionality for fine-tuning models by refining how node constraints and tabulations are handled. Specifically, they address the issue of finetuning models with the descriptor `se_atten_v2`, ensuring that only weight and bias matrices are supported during tabulation. ## Changes | File Path | Change Summary | |--------------------------|----------------------------------------------------------------------------------------------------------| | `deepmd/utils/graph.py` | Removed the loop enforcing constraints on node keys for weight and bias matrices in `get_embedding_net_nodes_from_graph_def`. | | `deepmd/utils/tabulate.py` | Added an assertion in the `__init__` method to restrict support to only weight and bias matrices at the tabulation operation. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant CLI participant Trainer participant Descriptor participant Utils User ->> CLI: dp train --skip-neighbor-stat --init-frz-model test.pb test_job.json CLI ->> Trainer: Initialize training Trainer ->> Descriptor: Load descriptor (se_atten_v2) Descriptor ->> Utils: Call get_embedding_net_variables_from_graph_def Utils ->> Utils: get_embedding_net_nodes_from_graph_def with refined constraints Utils ->> Descriptor: Return variables Descriptor ->> Trainer: Initialize variables Trainer ->> CLI: Start training ``` ## Assessment against linked issues | Objective | Addressed | Explanation | |-----------|-----------|-------------| | Fix the AssertionError related to tabulation operation in fine-tuning with `--init-frz-model` (`#3950`). | ✅ | | | Ensure that node constraints only apply to weight and bias matrices as required by the `se_atten_v2` descriptor (`#3950`). | ✅ | |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 84ca63ca0463c2c91a05bc8a5789a933edb19132 and 897376ac2f6c68bd941ae24fad48d0ccbc8b1bee.
Files selected for processing (2) * deepmd/utils/graph.py (1 hunks) * deepmd/utils/tabulate.py (1 hunks)
Files skipped from review due to trivial changes (1) * deepmd/utils/graph.py
Additional context used
Ruff
deepmd/utils/tabulate.py
136-136: Use `key in dict` instead of `key in dict.keys()` Remove `.keys()` (SIM118)
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codecov[bot] commented 1 week ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 81.51%. Comparing base (84ca63c) to head (897376a).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## r2 #3952 +/- ## ======================================= Coverage 81.51% 81.51% ======================================= Files 342 342 Lines 33882 33882 Branches 2876 2876 ======================================= Hits 27618 27618 Misses 5381 5381 Partials 883 883 ```

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