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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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chore: improve type anotations in deepmd.infer #3792

Closed njzjz closed 1 month ago

njzjz commented 2 months ago

Fix several incorrect type anotations.

Summary by CodeRabbit

These changes aim to improve the overall usability and robustness of the application, making it more adaptable to different scenarios.

coderabbitai[bot] commented 2 months ago
Walkthrough ## Walkthrough The updates primarily focus on enhancing flexibility and type safety across various modules in the `deepmd` package. Key changes include altering function signatures to use more generic type annotations, adding optional parameters, and introducing overloaded methods to support different input scenarios. These modifications aim to make the codebase more adaptable and maintainable, ensuring it can handle a wider range of input types and configurations. ## Changes | File(s) | Change Summary | |---------|----------------| | `deepmd/dpmodel/infer/deep_eval.py`, `deepmd/infer/deep_eval.py`, `deepmd/pt/infer/deep_eval.py`, `deepmd/tf/infer/deep_eval.py` | Updated function signatures to use more generic type annotations (`Any`), made certain parameters optional, and adjusted method return types. | | `deepmd/entrypoints/test.py` | Replaced specific imports with a more general import statement for `DeepTensor`. | | `deepmd/infer/deep_dos.py`, `deepmd/infer/deep_polar.py` | Changed `kwargs` parameter type to `Any`. | | `deepmd/infer/deep_pot.py` | Added overloaded `eval` methods to support different input scenarios based on the `atomic` parameter. | | `deepmd/infer/model_devi.py` | Modified the `calc_model_devi_f` function's signature to include overloads for the `atomic` parameter. | | `deepmd/tf/infer/deep_tensor.py` | Updated `eval` and `eval_full` methods to accept an optional `cells` parameter. |
Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between d62a41f37388acd2b09e13a7554b68617612c4c2 and 81ec3b613066f6cb5d10882a4eb479cfa0bccfb2.
Files selected for processing (10) * deepmd/dpmodel/infer/deep_eval.py (2 hunks) * deepmd/entrypoints/test.py (1 hunks) * deepmd/infer/deep_dos.py (2 hunks) * deepmd/infer/deep_eval.py (7 hunks) * deepmd/infer/deep_polar.py (1 hunks) * deepmd/infer/deep_pot.py (3 hunks) * deepmd/infer/model_devi.py (2 hunks) * deepmd/pt/infer/deep_eval.py (4 hunks) * deepmd/tf/infer/deep_eval.py (5 hunks) * deepmd/tf/infer/deep_tensor.py (2 hunks)
Files skipped from review due to trivial changes (2) * deepmd/infer/deep_dos.py * deepmd/infer/deep_polar.py
Additional Context Used
GitHub Check Runs (1)
CodeQL neutral (1)
deepmd/infer/model_devi.py: [notice] 50-50: Statement has no effect This statement has no effect.
Additional comments not posted (26)
deepmd/infer/deep_pot.py (4)
`93-105`: The overloaded method `eval` for `atomic: Literal[True]` is well-defined with appropriate type annotations and optional parameters. --- `107-119`: The overloaded method `eval` for `atomic: Literal[False]` is correctly updated to enhance flexibility and maintainability. --- `121-133`: The addition of a generic overloaded `eval` method with a boolean `atomic` parameter increases the method's flexibility in handling different scenarios. --- Line range hint `134-144`: The main `eval` method implementation is comprehensive, handling various scenarios effectively with the new flexible type annotations.
deepmd/dpmodel/infer/deep_eval.py (2)
`79-82`: The constructor `__init__` now uses more generic type annotations for `*args` and `**kwargs`, enhancing flexibility and maintainability. --- `164-169`: The `eval` method is updated to allow `cells` to be optional and to accept more generic keyword arguments, improving the method's usability in different contexts.
deepmd/tf/infer/deep_tensor.py (2)
`149-149`: The `eval` method now correctly allows the `cells` parameter to be optional, aligning with the changes aimed at increasing method flexibility. --- `279-279`: The `eval_full` method has been updated to allow optional `cells`, maintaining consistency with the `eval` method and enhancing flexibility.
deepmd/infer/model_devi.py (3)
`31-31`: The overloaded method `calc_model_devi_f` for `atomic: Literal[False]` is correctly updated to use a more flexible type annotation. --- `40-40`: The overloaded method `calc_model_devi_f` for `atomic: Literal[True]` is appropriately updated to enhance flexibility. --- `44-50`: The addition of a generic overloaded `calc_model_devi_f` method with a boolean `atomic` parameter increases the method's flexibility in handling different scenarios.
deepmd/infer/deep_eval.py (7)
`86-89`: Updated type annotations for `*args` and `**kwargs` to `Any` enhance flexibility. --- `103-108`: The `cells` parameter is now optional, aligning with the flexibility described in the PR summary. --- `170-176`: The `cells` parameter in `eval_descriptor` method is now optional, which is consistent with the changes in `eval`. --- `250-250`: The method `_check_mixed_types` now returns a boolean directly using `.item()`, which is a more explicit conversion from a numpy array to a native Python type. --- `254-254`: The return type of `model_type` has been updated to `Type["DeepEval"]`, improving type hinting and readability. --- `320-323`: The constructor of `DeepEval` class now uses `Any` for `*args` and `**kwargs`, aligning with the changes in `DeepEvalBackend`. --- `391-391`: The `**kwargs` parameter in `eval_descriptor` of `DeepEval` class is now more generic, which is consistent with other changes in the file.
deepmd/pt/infer/deep_eval.py (3)
`91-95`: Updated type annotations for `*args` and `**kwargs` to `Any` enhance flexibility in the PyTorch implementation of `DeepEval`. --- `169-169`: The return type of `model_type` has been updated to `Type["DeepEvalWrapper"]`, improving type hinting and readability in the PyTorch context. --- `215-220`: The `cells` parameter is now optional in the `eval` method, aligning with changes in the TensorFlow implementation and enhancing flexibility.
deepmd/entrypoints/test.py (1)
`49-49`: Import of `DeepTensor` aligns with the PR's objective to adjust imports for improved type annotations.
deepmd/tf/infer/deep_eval.py (4)
`13-13`: Updated import of `Type` from `typing` module aligns with the new type annotations used in the class. --- `266-266`: Updated return type for `model_type` method to `Type["DeepEvalWrapper"]` enhances type hinting and readability. --- `697-703`: The method signature for `eval` has been updated to use `Optional[np.ndarray]` for `cells` and `Any` for `**kwargs`. This change increases the flexibility of the method by allowing `cells` to be optional and supporting a wider range of keyword arguments. --- Line range hint `1027-1084`: The method signature for `eval_descriptor` and its inner method `_eval_descriptor_inner` have been updated similarly to `eval`, using `Optional[np.ndarray]` for `cells` and allowing more flexible keyword arguments with `Any`. This consistency in method signatures across the class is beneficial for maintainability.
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codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 75.00000% with 4 lines in your changes are missing coverage. Please review.

Project coverage is 82.58%. Comparing base (d62a41f) to head (81ec3b6).

Files Patch % Lines
deepmd/infer/deep_pot.py 66.66% 3 Missing :warning:
deepmd/entrypoints/test.py 0.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3792 +/- ## ========================================== - Coverage 82.58% 82.58% -0.01% ========================================== Files 515 515 Lines 48796 48806 +10 Branches 2982 2982 ========================================== + Hits 40300 40308 +8 - Misses 7585 7587 +2 Partials 911 911 ```

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wanghan-iapcm commented 1 month ago

ref: https://stackoverflow.com/questions/37031928/type-annotations-for-args-and-kwargs