Devel update #21
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Devel update #21
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Merge recent development on devel to master
bug fixing: not displaying input doc on github
add doc for short-range tabulated interaction
Bug fixings and add notice for the consistency of TF versions.
master branch update
When the number of sel is smaller than the lammps nbors, the program may have a gpu sorting error.
fix bug of nbor sorting
fix an error in stress by ase interface
master branch update
update compiler support for Ampere architecture devices
fix bug of cuda-11 compilation
The assertions will be bypassed in release building mode
Restarting the pair_style `deepmd` from restart file is not supported
Fix lammps related bugs
fix bug of max_nbor_size usage
fix bug of illegal device memory access
Co-authored-by: Han Wang <[email protected]>
* Create config.yml * Delete request-for-help.md * Update bug-report.md * Update and rename bug-report.md to bug-report.yml * Update bug-report.yml * Update bug-report.yml * Update bug-report.yml * Update bug-report.yml * Update bug-report.yml * Update and rename feature-request.md to feature-request.yml * Update feature-request.yml * Update feature-request.yml * Update and rename parameters.md to parameters.yml * Update bug-report.yml * Update feature-request.yml * Update parameters.yml * Update and rename generic-issue.md to generic-issue.yml * Update generic-issue.yml * Update bug-report.yml * Update config.yml * Update bug-report.yml
/examples/water/gmx/rdf.png -- 167.16kb -> 141.24kb (15.5%) Signed-off-by: ImgBotApp <[email protected]> Co-authored-by: ImgBotApp <[email protected]> Co-authored-by: Han Wang <[email protected]>
* fix filter network precision * fix fitting energy precision * fix one more precision * cast back precision * add a decorator to cast precision * fix typo * fix compatibility issue with TF 1.8 * fix missing self * improve docstrings
* bump default LAMMPS version to stable_29Sep2021_update1 bump LAMMPS to latest stable version * bump to `update2`
* fix nvcc warning when using cuda-11.x toolkit * add UT for se_3 type descriptor
Since today, GitHub disable unencrypted `git://`. See https://github.blog/2021-09-01-improving-git-protocol-security-github/. We use `https://` instead.
* Finish model compression for se_r descriptor! * Improve error type. * Update compress.md * Improve error type. * Improve error type. * Improve exception handling and unittest. * Add gtest for tabulate_fusion se_r. * Fix variable mistake from #1391 Co-authored-by: huangliang <[email protected]>
* fix gelu grad multi definitions * use approximate gelu function Co-authored-by: Jinzhe Zeng <[email protected]> * fix UT error Co-authored-by: Jinzhe Zeng <[email protected]>
Enable by setting `enable_profiler` to true. Fix #1407.
During profiling, I found that the virial will be calculated even if I don't provide virial data. This is meaningless and the the viral has never been outputted. This commit removes such behavior. (cherry picked from commit 9a55069)
* 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 <[email protected]>
* Add image link of ROCm version. * Update easy-install.md Co-authored-by: Han Wang <[email protected]>
* 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 <[email protected]>
`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.
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