[pull] master from deepmodeling:master - #264
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## Summary - export charge_spin-aware JAX SavedModel signatures only for models that need charge/spin conditioning - add Python and C++ JAX runtime fallback to stored default_chg_spin, while keeping old SavedModel signatures compatible - allow C++ header wrapper to broadcast one-frame charge_spin input safely and add focused jax2tf regressions ## Tests - ruff format . - ruff check . - pytest source/jax2tf_tests/test_make_model.py source/jax2tf_tests/test_serialization.py source/jax2tf_tests/test_tfmodel.py -q - c++ -std=c++17 -Isource/api_c/include -fsyntax-only -x c++ ... - c++ -std=c++17 -fsyntax-only ... source/api_cc/src/DeepPotJAX.cc ## Notes - `cmake --build source/build --target deepmd_cc -j2` still fails before compiling this change because local CMake TensorFlow detection stops at `cmake/Findtensorflow.cmake:234 (file): file unknown error`. - Review requested from @anyangml for charge_spin C++ runtime context and @iProzd for charge_spin/DPA3 behavior. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit * **New Features** * Added optional charge/spin conditioning across JAX evaluation, JAX→TF SavedModel export, TensorFlow model wrapper, and C++/C-API interfaces. * SavedModels now expose charge/spin support metadata (supported flag, dimension, default values). * Charge/spin inputs can be provided per frame or broadcast from a single vector. * **Bug Fixes** * When charge/spin conditioning isn’t supported, provided inputs are ignored with a warning. * Improved handling of empty/unsupported charge/spin and clearer errors for invalid shapes. * **Tests** * Added/extended tests covering forwarding, SavedModel export/import, defaults, broadcasting, and validation across JAX/TF/C++. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
<!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit ## Release Notes * **New Features** * Added `DPA4Wrapper`/`SeZMWrapper` integration for nvalchemi-toolkit inference, including support for frozen `.pt2` packages. * Added runnable water examples for single-point inference, NVE/NVT molecular dynamics, and geometry relaxation. * **Documentation** * Added a third-party documentation page and an example README covering setup, runtime options, and stress conventions. * Updated documentation navigation to include the new nvalchemi guide. * **Bug Fixes / Improvements** * Improved package import behavior with a clearer error and explicit install instructions when the optional toolkit is unavailable. * **Tests** * Added comprehensive correctness tests comparing wrapper outputs to toolkit-native neighbor-list execution. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
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