merge from devel #77
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merge from devel #77
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* remove the dependency on `inputs` from `inputs_zero` When profiling on multiple CPU threads, I notice that `inputs_zero` always runs after descriptor is computed. However, Some threads have nothing to do during ProdEnvMatA. (cherry picked from commit e704b4a) * fix UT * revert changes to the interface of the EnerFitting (cherry picked from commit 4f95d01) * Revert "fix UT" This reverts commit c43ac3a. * fix typo (cherry picked from commit a4c32c7) * initialize input_dict * init input_dict
TF supports a remapper optimizer which remaps subgraphs onto more efficient implementations by replacing commonly occuring subgraphs with optimized fused monolithic kernels. However, its support is limited: (1) MatMul + BiasAdd (not Add) + Activation; (2) Float32 (but not float64); (3) Activation is Tanh; (4) MKL is built and used. This commit replaces Add by BiasAdd in the NN. The speed of a single op can be improved by about 20% when TF is using MKL and precision is set to float32. One can find `_MklNativeFusedMatMul` op in the profiler. See also: - https://www.tensorflow.org/guide/graph_optimization - https://github.com/tensorflow/tensorflow/blob/master/tensorflow/core/grappler/optimizers/remapper.cc (cherry picked from commit 8f2dc44)
* dynamically load op library in C++ interface C++ interface will dynamically load OP libraries, just like Python interface, so it no longer needs linking. * version cannot be NULL... * set LD_LIBRARY_PATH * install runUnitTest * remove CMAKE_LINK_WHAT_YOU_USE It is not necessary anymore. * also remove CMAKE_LINK_WHAT_YOU_USE in api_cc/tests * change the type of op library to MODULE * add the absolute path of library directory to cc rpath * Revert "add the absolute path of library directory to cc rpath" This reverts commit fabdac9. * add `-Wl,--disable-new-dtags` * Revert "add `-Wl,--disable-new-dtags`" This reverts commit ecccb57. * dlopen from dp lib but not TF
The following migrators were applied: - Migrate to `build.tools` configuration. This uses the new base Docker image based on Ubuntu 20.04 introduced in October 2021 and picks an appropriate Python version for your project (read [our blog post](https://blog.readthedocs.com/new-build-specification/) for details). Notice that now you can specify the Node.js, Rust, and Go versions as well. *Note:* Some system dependencies are not preinstalled anymore, so this might require manually adding them to `build.apt_packages` (see [our documentation](https://docs.readthedocs.io/en/stable/config-file/v2.html#build-apt-packages>)). - Migrate to Mamba as a drop-in replacement for Conda. Your project requested using Mamba instead of Conda for performance reasons. Now this is included in your configuration and you can change it without our intervention. Co-authored-by: Han Wang <amcadmus@gmail.com>
* Add image link of ROCm version. * Update easy-install.md Co-authored-by: Han Wang <amcadmus@gmail.com>
* add doc and examples for deep potential long-range * add "* *" to pair style. use warning section of RTD for warning message * rst syntax does not work in md. changed Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
`std` and `avg` are stored as variables. `saver.restore` will restore and override it. So `data_stat` before `saver.restore` is useless. Note that currently `init_from_frz_model` does not restore these variables. I also add a message before `data_stat`. It sometimes takes long time.
* bump the testing Python version to 3.10 Test whether deepmd-kit is compatible with the latest Python. TF 2.8 was just released with Python 3.10 support. * add cp310 to wheel building * the version is not a float...
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Hello @njzjz! Thanks for opening this PR. We checked the lines you've touched for PEP 8 issues, and found:
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