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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 486 forks source link

feat(pt): support multitask argcheck #3925

Closed iProzd closed 2 days ago

iProzd commented 6 days ago

Note that:

  1. docs for multitask args are not supported, may need help.
  2. trim_pattern="_*" is not supported for repeat dict Argument, may need to update dargs.

Summary by CodeRabbit

coderabbitai[bot] commented 6 days ago
Walkthrough ## Walkthrough The changes primarily enhance the multi-task functionalities in the `deepmd` framework. The `train` function now processes configurations uniformly regardless of the `multi_task` flag. New parameters for multi-task mode have been added to argument handling functions, and test cases have been updated to reflect these modifications. Additionally, a dependency upgrade has been made to the `dargs` package. ## Changes | File | Change Summary | |--------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| | `deepmd/pt/entrypoints/main.py` | Updated `train` function to always update and normalize the `config`, regardless of `multi_task`. | | `deepmd/utils/argcheck.py` | Added new arguments for multi-task mode in `training_args` and updated `gen_args` to handle multi-task scenarios. | | `examples/water_multi_task/pytorch_example/input_torch.json` | Removed a comment under `"loss_dict"` for `"water_1"`. | | `pyproject.toml` | Upgraded the version requirement for the `dargs` package from `>= 0.4.6` to `>= 0.4.7`. | | `source/tests/common/test_examples.py` | Enhanced the `TestExamples` class with new imports, a new `input_files_multi` variable, and modified the `test_arguments` method to handle multiple input files differently based on `input_files_multi`. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant TrainFunction as train() participant ConfigUpdate as update_and_normalize_config() participant ArgsCheck as training_args() User->>TrainFunction: Call train(multi_task) TrainFunction->>ConfigUpdate: Update and normalize config alt multi_task is True ConfigUpdate->>TrainFunction: Return updated config else multi_task is False ConfigUpdate->>TrainFunction: Return updated config end TrainFunction->>ArgsCheck: Call training_args with multi_task ArgsCheck-->>TrainFunction: Return arguments based on multi_task ``` In this sequence diagram, the `train` function handles updating and normalizing the configuration consistently, regardless of the `multi_task` flag. The `training_args` function generates arguments based on the `multi_task` value, reflecting the new enhancements to support multi-task training scenarios.
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 8b0ec07d1e8b5a3a4ceb88ebc1359c98efdd1eae and 24ab43d26c551ef940126184afb5e6a5230d0001.
Files selected for processing (2) * pyproject.toml (1 hunks) * source/tests/common/test_examples.py (2 hunks)
Files skipped from review due to trivial changes (1) * pyproject.toml
Additional comments not posted (3)
source/tests/common/test_examples.py (3)
`18-20`: **Import looks good.** The import of `preprocess_shared_params` is necessary for the new multi-task functionality. --- `58-60`: **Addition looks good.** The addition of `input_files_multi` is necessary for the new multi-task functionality. --- `65-72`: **Modification looks good.** The modification of the `test_arguments` method to handle multiple input files differently based on the presence of `input_files_multi` is necessary for the new multi-task functionality.
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codecov[bot] commented 6 days ago

Codecov Report

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

Project coverage is 82.88%. Comparing base (4e72a97) to head (24ab43d). Report is 3 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3925 +/- ## ========================================== + Coverage 82.87% 82.88% +0.01% ========================================== Files 519 520 +1 Lines 50666 50697 +31 Branches 3015 3015 ========================================== + Hits 41990 42022 +32 + Misses 7739 7738 -1 Partials 937 937 ```

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njzjz commented 6 days ago

trim_pattern="_*" is not supported for repeat dict Argument, may need to update dargs.

I checked the dargs API and it is not easy to do so. It uses a sub_hook API but this API is also used by check_strict, which we don't want to call.

Maybe raise an issue in dargs...

iProzd commented 2 days ago

trim_pattern="_*" is not supported for repeat dict Argument, may need to update dargs.

I checked the dargs API and it is not easy to do so. It uses a sub_hook API but this API is also used by check_strict, which we don't want to call.

Maybe raise an issue in dargs...

Tracked in https://github.com/deepmodeling/dargs/issues/70