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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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feat(pt/tf): init-(frz)-model use pretrain script #3926

Closed iProzd closed 1 day ago

iProzd commented 6 days ago

Support --use-pretrain-script for pt&tf when doing init-(frz)-model.

Summary by CodeRabbit

coderabbitai[bot] commented 6 days ago
Walkthrough ## Walkthrough The recent updates involve extensive enhancements to the `test_init_frz_model.py` file and the introduction of a new test file, `test_init_model.py`. The changes in `test_init_frz_model.py` include importing necessary modules, updating configurations, handling temporary files, and adding robust testing for multiple `DeepPot` instances. The cleanup process is also implemented. The `test_init_model.py` file includes new tests for initializing different deep learning models and verifying their performance on input data for consistency. ## Changes | Files | Change Summary | |--------------------------------------------|--------------------------------------------------------------------------------------------------------| | `source/tests/pt/test_init_frz_model.py` | Imported `os`, `shutil`, `tempfile`. Updated `config`, added logic for multiple cases, managed temp files, extended tests, implemented `tearDown`. | | `source/tests/pt/test_init_model.py` | Introduced test cases for initializing deep learning models, set up models, evaluated input data, ensured consistency. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant Tester participant TempFileHandler participant DeepPotInstance participant ModelEvaluator Tester ->> TempFileHandler: Create temporary files Tester ->>+ DeepPotInstance: Initialize DeepPot instances DeepPotInstance -->> Tester: DeepPot instances created Tester ->> ModelEvaluator: Evaluate input data with DeepPot instances ModelEvaluator -->> Tester: Evaluation results Tester ->> DeepPotInstance: Validate assertions Tester ->> TempFileHandler: Clean up temporary files and directories Note over Tester, TempFileHandler: Temporary files and directories are managed before and after the tests. Note over Tester, DeepPotInstance, ModelEvaluator: Multiple DeepPot instances are created and evaluated to ensure consistency and correctness. ```

[!TIP]

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Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between dcef48cdd2189688cc6176c58099561dd0d0538d and 5bb14746df35ce499c766f6f5f535560132ed742.
Files selected for processing (2) * source/tests/pt/test_init_frz_model.py (5 hunks) * source/tests/pt/test_init_model.py (1 hunks)
Files skipped from review as they are similar to previous changes (2) * source/tests/pt/test_init_frz_model.py * source/tests/pt/test_init_model.py
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codecov[bot] commented 6 days ago

Codecov Report

Attention: Patch coverage is 19.04762% with 17 lines in your changes missing coverage. Please review.

Project coverage is 82.83%. Comparing base (c98185c) to head (5bb1474). Report is 3 commits behind head on devel.

Files Patch % Lines
deepmd/tf/entrypoints/train.py 6.25% 15 Missing :warning:
deepmd/pt/entrypoints/main.py 60.00% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3926 +/- ## ========================================== - Coverage 82.89% 82.83% -0.06% ========================================== Files 520 520 Lines 50696 50828 +132 Branches 3015 3011 -4 ========================================== + Hits 42023 42103 +80 - Misses 7738 7787 +49 - Partials 935 938 +3 ```

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