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Merge pull request #20 from deepmodeling/master
master update
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‎.github/ISSUE_TEMPLATE/bug-report.md‎

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---
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name: Bug report
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about: Create a bug report to help us eliminate issues and improve deepmd-kit. If
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this doesn’t look right, [choose a different type](https://github.com/deepmodeling/deepmd-kit/issues/new/choose).
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title: "[BUG] _Replace With Suitable Title_"
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labels: bug
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assignees: ''
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---
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**Summary**
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<!--Please provide a clear and concise description of what the bug is.-->
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**Deepmd-kit version, installation way, input file, running commands, error log, etc.**
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<!--Please provide necessary information including the version of software and installation way, input file, running commands, error log , etc., AS DETAILED AS POSSIBLE to help locate and reproduce your problem. !!! WARNING: Do not use image to show error log! Paste texts in a code block instead. !!!-->
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<!--If applicable, specify what platform you are running on. -->
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**Steps to Reproduce**
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<!--Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem.-->
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**Further Information, Files, and Links**
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<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->

‎.github/ISSUE_TEMPLATE/feature-request.md‎

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---
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name: Feature request
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about: Suggest an idea for this project. If this doesn’t work right, [choose a different
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type]( https://github.com/deepmodeling/deepmd-kit/issues/new/choose)
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title: "[Feature Request] _Replace with Title_"
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labels: enhancement
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assignees: ''
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---
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**Summary**
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<!--Please provide a brief and concise description of the suggested feature or change-->
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**Detailed Description**
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<!--Please explain how you would like to see deepmd-kit enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address.-->
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**Further Information, Files, and Links**
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<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->

‎.github/ISSUE_TEMPLATE/generic-issue.md‎

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---
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name: Generic issue
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about: For issues that do not fit any of the other categories. If this doesn’t work
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right, [choose a different type]( https://github.com/deepmodeling/deepmd-kit/issues/new/choose).
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title: _Replace With a Descriptive Title_
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labels: wontfix
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assignees: ''
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---
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**Summary**
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<!--Please provide a clear and concise description of what the question is.-->
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**Deepmd-kit Version, Python Version, Tensorflow Version, GCC Version and Cuda Version.**
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<!--Please specify precisely which Deepmd-kit version this issue was detected with on what build environment, (Python Version and GCC Version are in the first and second line of Python command line interface respectively. And check the Deepmd-kit Version with command line "print(deepmd.__version__)"). -->
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<!--If applicable, specify what platform you are running on. -->
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**Details**
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<!--Please explain the issue in detail here-->

‎.github/ISSUE_TEMPLATE/parameters.md‎

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---
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name: Parameters
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about: Make a suggestion for a change of input parameters or a new output to deepmd-kit.
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If this doesn’t work right, [choose a different type]( https://github.com/deepmodeling/deepmd-kit/issues/new/choose).
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title: "[Parameters] _Replace With Suitable Title_"
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labels: documentation, enhancement
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assignees: ''
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---
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**Summary**
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<!--Please provide a clear and concise description of what your request is.-->
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**Summary**
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<!--Please provide a brief and concise description of the suggested feature or change-->
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**Detailed Description**
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<!--Please explain how you would like to see deepmd-kit enhanced. Specify your material system, and exactly what behaviors or properties you are looking for, or what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation.-->
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**Further Information, Files, and Links**
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<!--Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications-->

‎.github/ISSUE_TEMPLATE/request-for-help.md‎

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---
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name: Request for Help
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about: Don't post help requests here, go to [discussions](https://github.com/deepmodeling/deepmd-kit/discussions)
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instead.
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title: ''
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labels: ''
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assignees: ''
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---
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Before asking questions, you can
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search the previous issues or discussions
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check the [document](https://deepmd.readthedocs.io/en/stable), especially [training parameters](https://deepmd.readthedocs.io/en/stable/train-input.html).
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Please **do not** post requests for help (e.g. with installing or using deepmd-kit) here.
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Instead go to [discussions](https://github.com/deepmodeling/deepmd-kit/discussions).
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This issue tracker is for tracking deepmd-kit development related issues only.
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Thanks for your cooperation.

‎.github/workflows/build_cc.yml‎

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on:
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push:
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pull_request:
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name: Build C++
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jobs:
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testpython:
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name: Build C++
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runs-on: ubuntu-20.04
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strategy:
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matrix:
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include:
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- variant: cpu
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- variant: cuda
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steps:
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- uses: actions/checkout@master
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with:
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submodules: true
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- run: sudo apt update && sudo apt install g++-7
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- run: sudo apt install nvidia-cuda-toolkit
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if: matrix.variant == 'cuda'
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- run: source/install/build_cc.sh
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env:
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DP_VARIANT: ${{ matrix.variant }}
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CC: gcc-7
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CXX: g++-7

‎.github/workflows/build_wheel.yml‎

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name: Build and upload to PyPI
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on:
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push:
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pull_request:
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jobs:
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build_wheels:
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name: Build wheels on ${{ matrix.os }}
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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os: [ubuntu-18.04] #, windows-latest, macos-latest]
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steps:
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- uses: actions/checkout@v2
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- uses: actions/setup-python@v2
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name: Install Python
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with:
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python-version: '3.8'
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- name: Install cibuildwheel
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run: |
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python -m pip install cibuildwheel
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- name: Build wheels
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env:
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CIBW_BUILD: "cp36-* cp37-* cp38-* cp39-*"
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CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/deepmodeling/manylinux2010_x86_64_tensorflow
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CIBW_BEFORE_BUILD: pip install tensorflow
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CIBW_SKIP: "*-win32 *-manylinux_i686"
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run: |
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python -m cibuildwheel --output-dir wheelhouse
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- uses: actions/upload-artifact@v2
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with:
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path: ./wheelhouse/*.whl
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build_sdist:
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name: Build source distribution
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v2
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- uses: actions/setup-python@v2
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name: Install Python
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with:
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python-version: '3.8'
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- run: pip install -U scikit-build tensorflow setuptools_scm
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- name: Build sdist
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run: python setup.py sdist
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- uses: actions/upload-artifact@v2
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with:
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path: dist/*.tar.gz
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upload_pypi:
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needs: [build_wheels, build_sdist]
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runs-on: ubuntu-latest
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if: startsWith(github.event.ref, 'refs/tags/v')
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steps:
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- uses: actions/download-artifact@v2
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with:
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name: artifact
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path: dist
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- uses: pypa/gh-action-pypi-publish@master
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with:
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user: __token__
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password: ${{ secrets.pypi_password }}

‎.github/workflows/lint_python.yml‎

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on:
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push:
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pull_request:
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name: Lint Python
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jobs:
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lintpython:
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name: Lint Python
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runs-on: ubuntu-20.04
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strategy:
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matrix:
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python-version: [3.8]
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steps:
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- uses: actions/checkout@v1
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- uses: actions/setup-python@v2
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with:
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python-version: ${{ matrix.python }}
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- name: Install requirements
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run: pip install -r requirements.txt
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- uses: marian-code/python-lint-annotate@v2.5.0
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with:
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python-root-list: "./deepmd/*.py ./deepmd/*/*.py ./source/train/*.py ./source/tests/*.py ./source/op/*.py"
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use-black: true
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use-isort: true
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use-mypy: true
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use-pycodestyle: true
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use-pydocstyle: true
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extra-pycodestyle-options: "--max-line-length=88"
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use-pylint: false
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use-flake8: false
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use-vulture: true
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conda-python-version: "3.8"
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‎.github/workflows/mirror_gitee.yml‎

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name: Mirror to Gitee Repo
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on: [ push, delete, create ]
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# Ensures that only one mirror task will run at a time.
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concurrency:
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group: git-mirror
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jobs:
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git-mirror:
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runs-on: ubuntu-latest
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steps:
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- uses: wearerequired/git-mirror-action@v1
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env:
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SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }}
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with:
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source-repo: "git@github.com:deepmodeling/deepmd-kit.git"
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destination-repo: "git@gitee.com:deepmodeling/deepmd-kit.git"

‎.github/workflows/test_cc.yml‎

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on:
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push:
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pull_request:
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name: Test C++
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jobs:
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testpython:
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name: Test C++
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@master
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- run: source/install/test_cc.sh

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