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Support numpy scalar as input type case by HydrogenSulfate · Pull Request #69139 · PaddlePaddle/Paddle · GitHub
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LGTMeow
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Split <#4157> into several pull requests. 1. Add core modules of paddle backend(`deepmd.pd.*`) and related backend module unitests. 2. Support training/testing/freeze(C++ inference will be supported in subsequent pull request) for example water/se_e2_a. 3. Add se_e2_a related uinttests Related PR to be merged: - [x] <PaddlePaddle/Paddle#69139> ## Accuracy test ### pytorch  ### paddle: ``` log deepmd.utils.batch_size Adjust batch size from 1024 to 2048 deepmd.utils.batch_size Adjust batch size from 2048 to 4096 deepmd.entrypoints.test # number of test data : 30 , deepmd.entrypoints.test Energy MAE : 7.467160e-02 eV deepmd.entrypoints.test Energy RMSE : 8.981154e-02 eV deepmd.entrypoints.test Energy MAE/Natoms : 3.889146e-04 eV deepmd.entrypoints.test Energy RMSE/Natoms : 4.677685e-04 eV deepmd.entrypoints.test Force MAE : 4.495974e-02 eV/A deepmd.entrypoints.test Force RMSE : 5.883696e-02 eV/A deepmd.entrypoints.test Virial MAE : 4.683873e+00 eV deepmd.entrypoints.test Virial RMSE : 6.298489e+00 eV deepmd.entrypoints.test Virial MAE/Natoms : 2.439517e-02 eV deepmd.entrypoints.test Virial RMSE/Natoms : 3.280463e-02 eV ``` <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit ## Release Notes - **New Features** - Introduced support for PaddlePaddle in the DeePMD framework, enhancing model training and evaluation capabilities. - Added new backend options and configuration files for multitask models. - Implemented new classes and methods for handling Paddle-specific functionalities, including descriptor calculations and model evaluations. - Enhanced the command-line interface to include Paddle as a backend option. - Expanded the functionality for managing Paddle dependencies and configurations in the testing framework. - **Bug Fixes** - Improved error handling and robustness in various components across the framework. - **Tests** - Expanded the test suite to include Paddle-specific tests, ensuring consistency and reliability across different backends. - Introduced unit tests for new functionalities related to Paddle, including model evaluations and descriptor calculations. - Added tests to validate force gradient calculations and smoothness properties in models. - Implemented tests for neighbor statistics and region transformations, ensuring accuracy in calculations. - **Documentation** - Updated documentation across multiple modules to reflect new features and usage instructions. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: HydrogenSulfate <490868991@qq.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Split <#4157> into several pull requests. 1. Add core modules of paddle backend(`deepmd.pd.*`) and related backend module unitests. 2. Support training/testing/freeze(C++ inference will be supported in subsequent pull request) for example water/se_e2_a. 3. Add se_e2_a related uinttests Related PR to be merged: - [x] <PaddlePaddle/Paddle#69139> ## Accuracy test ### pytorch  ### paddle: ``` log deepmd.utils.batch_size Adjust batch size from 1024 to 2048 deepmd.utils.batch_size Adjust batch size from 2048 to 4096 deepmd.entrypoints.test # number of test data : 30 , deepmd.entrypoints.test Energy MAE : 7.467160e-02 eV deepmd.entrypoints.test Energy RMSE : 8.981154e-02 eV deepmd.entrypoints.test Energy MAE/Natoms : 3.889146e-04 eV deepmd.entrypoints.test Energy RMSE/Natoms : 4.677685e-04 eV deepmd.entrypoints.test Force MAE : 4.495974e-02 eV/A deepmd.entrypoints.test Force RMSE : 5.883696e-02 eV/A deepmd.entrypoints.test Virial MAE : 4.683873e+00 eV deepmd.entrypoints.test Virial RMSE : 6.298489e+00 eV deepmd.entrypoints.test Virial MAE/Natoms : 2.439517e-02 eV deepmd.entrypoints.test Virial RMSE/Natoms : 3.280463e-02 eV ``` <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit ## Release Notes - **New Features** - Introduced support for PaddlePaddle in the DeePMD framework, enhancing model training and evaluation capabilities. - Added new backend options and configuration files for multitask models. - Implemented new classes and methods for handling Paddle-specific functionalities, including descriptor calculations and model evaluations. - Enhanced the command-line interface to include Paddle as a backend option. - Expanded the functionality for managing Paddle dependencies and configurations in the testing framework. - **Bug Fixes** - Improved error handling and robustness in various components across the framework. - **Tests** - Expanded the test suite to include Paddle-specific tests, ensuring consistency and reliability across different backends. - Introduced unit tests for new functionalities related to Paddle, including model evaluations and descriptor calculations. - Added tests to validate force gradient calculations and smoothness properties in models. - Implemented tests for neighbor statistics and region transformations, ensuring accuracy in calculations. - **Documentation** - Updated documentation across multiple modules to reflect new features and usage instructions. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: HydrogenSulfate <490868991@qq.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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PR Category
User Experience
PR Types
Bug fixes
Description
Pcard-75624
允许np.dtype类型的标量作为eye的参数
相关PR：deepmodeling/deepmd-kit#4302