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Chore(pt): refactor the command function interface #4225

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merged 3 commits into from
Oct 16, 2024

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@iProzd iProzd commented Oct 16, 2024

Fix #3934.

Summary by CodeRabbit

  • New Features

    • Enhanced clarity and usability of the training process with explicit parameters for model training, freezing, and bias changing functions.
    • Improved function interfaces streamline user interactions and understanding.
  • Bug Fixes

    • Resolved issues related to parameter handling by transitioning from a flags-based system to a more structured approach.
  • Refactor

    • Updated function signatures for better readability and maintainability, improving the overall structure of the code.
    • Simplified the freezing mechanism in tests by removing the use of a Namespace object.

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coderabbitai bot commented Oct 16, 2024

📝 Walkthrough
📝 Walkthrough

Walkthrough

The changes in the pull request involve a significant refactoring of the train, freeze, and change_bias functions in the deepmd/pt/entrypoints/main.py file. The modifications transition from a flags-based argument system to a more explicit parameter-based approach. Each function now accepts clearly defined parameters, enhancing the clarity and usability of the code. The main function has also been updated to reflect these changes by passing parameters directly to the updated functions.

Changes

File Change Summary
deepmd/pt/entrypoints/main.py - Updated train method signature from def train(FLAGS) to def train(input_file: str, init_model: Optional[str], restart: Optional[str], finetune: Optional[str], init_frz_model: Optional[str], model_branch: str, skip_neighbor_stat: bool = False, use_pretrain_script: bool = False, force_load: bool = False, output: str = "out.json").
- Updated freeze method signature from def freeze(FLAGS) to def freeze(model: str, output: str = "frozen_model.pth", head: Optional[str] = None).
- Updated change_bias method signature from def change_bias(FLAGS) to def change_bias(input_file: str, mode: str = "change", bias_value: Optional[list] = None, datafile: Optional[str] = None, system: str = ".", numb_batch: int = 0, model_branch: Optional[str] = None, output: Optional[str] = None).
- Updated internal calls in main function to reflect the new parameter-based approach.
source/tests/pt/model/test_deeppot.py - Updated setUp method in TestDeepPotFrozen to call freeze directly instead of using Namespace.
- Adjusted test_eval_typeebd to ensure output shape matches expected dimensions.
source/tests/pt/test_init_frz_model.py - Removed Namespace instantiation in TestInitFrzModel and replaced it with a direct call to freeze.

📜 Recent review details

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Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between d16fdad and 6906584.

📒 Files selected for processing (2)
  • source/tests/pt/model/test_deeppot.py (1 hunks)
  • source/tests/pt/test_init_frz_model.py (1 hunks)
🧰 Additional context used
🔇 Additional comments (2)
source/tests/pt/model/test_deeppot.py (1)

123-127: LGTM! Verify consistency with freeze function signature.

The refactoring aligns well with the PR objectives, improving clarity by using explicit parameters instead of a Namespace object. This change enhances maintainability and readability of the test setup.

To ensure consistency across the codebase:

  1. Verify that the freeze function signature in deepmd/pt/entrypoints/main.py matches these parameters.
  2. Check for other test files that might require similar updates.

Run the following script to assist with these verifications:

source/tests/pt/test_init_frz_model.py (1)

70-73: LGTM! The change aligns with the PR objectives.

The direct call to freeze function with explicit parameters improves code clarity and maintainability. This change successfully replaces the use of Namespace object, which aligns with the PR objectives.

To ensure consistency across the codebase, please run the following script to check for any remaining usage of Namespace with freeze:

If the script returns any results, those instances might need to be updated similarly.


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Actionable comments posted: 2

🧹 Outside diff range and nitpick comments (1)
deepmd/pt/entrypoints/main.py (1)

537-537: Update Variable Assignment for Clarity

In the freeze command handling within the main function, consider renaming FLAGS.model to avoid confusion, as it is being reassigned. This can improve code readability.

Apply this change:

     if Path(FLAGS.checkpoint_folder).is_dir():
         checkpoint_path = Path(FLAGS.checkpoint_folder)
         latest_ckpt_file = (checkpoint_path / "checkpoint").read_text()
-        FLAGS.model = str(checkpoint_path.joinpath(latest_ckpt_file))
+        model_path = str(checkpoint_path.joinpath(latest_ckpt_file))
     else:
-        FLAGS.model = FLAGS.checkpoint_folder
+        model_path = FLAGS.checkpoint_folder
     FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth"))
-    freeze(model=FLAGS.model, output=FLAGS.output, head=FLAGS.head)
+    freeze(model=model_path, output=FLAGS.output, head=FLAGS.head)
📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 5050f61 and d16fdad.

📒 Files selected for processing (1)
  • deepmd/pt/entrypoints/main.py (13 hunks)
🧰 Additional context used
🔇 Additional comments (3)
deepmd/pt/entrypoints/main.py (3)

517-528: Ensure Consistent Argument Passing in train Function Call

The train function is now called with explicit parameters in the main function, which improves clarity. Ensure that all arguments correspond correctly to the parameters in the train function definition.


539-548: Validate Optional Parameters in change_bias Function Call

In the change_bias function call, ensure that optional parameters are correctly handled. Since bias_value can be None, verify that it does not cause issues within the function when not provided.


284-293: Handle Configuration Update Appropriately

When using the use_pretrain_script flag, the code updates config['model'] based on the initial model. Ensure that this behavior is intended and that it does not unintentionally overwrite important configuration settings.

Run the following script to check if the configuration update is appropriate:

✅ Verification successful

Configuration Update Confirmed as Intentional

Assignments to config["model"] when using the use_pretrain_script flag are intentional and do not overwrite important configuration settings unexpectedly.

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Description: Check if 'config["model"]' is correctly updated when 'use_pretrain_script' is True.

# Test: Search for assignments to 'config["model"]'. Expect: Only intentional overwrites.
rg --type py --word-regex "\bconfig\['model'\]\s*="

Length of output: 503


Script:

#!/bin/bash
# Description: Check if 'config["model"]' is correctly updated when 'use_pretrain_script' is True.

# Test: Search for assignments to 'config["model"]'. Expect: Only intentional overwrites.
rg --type py --word-regexp "\bconfig\['model'\]\s*="

Length of output: 60


Script:

#!/bin/bash
# Description: Comprehensive search for all assignments and modifications to 'config["model"]' in Python files.

# Search for all assignments to 'config["model"]' with different quotation marks and spacing
rg --type py "\bconfig\s*\[\s*['\"]model['\"]\s*\]\s*="

# Search for any modifications to 'config["model"]' through methods or indirect assignments
rg --type py "\bconfig\s*\[\s*['\"]model['\"]\s*\]\."

# Search for occurrences where 'config["model"]' might be updated indirectly
rg --type py "config\s*\[\s*['\"]model['\"]\s*\].*="

Length of output: 11032

deepmd/pt/entrypoints/main.py Show resolved Hide resolved
deepmd/pt/entrypoints/main.py Show resolved Hide resolved
@iProzd iProzd requested review from njzjz and wanghan-iapcm October 16, 2024 12:25
@njzjz njzjz added this pull request to the merge queue Oct 16, 2024
Merged via the queue into deepmodeling:devel with commit af86b57 Oct 16, 2024
51 checks passed
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[Feature Request] refactor the function interface in deepmd/pt/entrypoints/main.py
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