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Han Wang
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merge devel into master
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‎.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/[email protected]
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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: "[email protected]:deepmodeling/deepmd-kit.git"
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destination-repo: "[email protected]: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

‎.github/workflows/test_python.yml‎

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on:
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push:
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pull_request:
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name: Test Python
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jobs:
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testpython:
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name: Test Python
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runs-on: ubuntu-18.04
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strategy:
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matrix:
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include:
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- python: 3.6
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gcc: 4.8
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tf: 1.8
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- python: 3.6
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gcc: 4.8
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tf: 1.12
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- python: 3.6
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gcc: 4.8
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tf: 1.14
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- python: 3.6
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gcc: 5
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tf: 1.14
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- python: 3.6
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gcc: 8
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tf: 1.14
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- python: 3.7
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gcc: 5
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tf: 1.14
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- python: 3.7
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gcc: 6
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tf: 1.14
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- python: 3.7
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gcc: 7
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tf: 1.14
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- python: 3.7
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gcc: 8
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tf: 1.14
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- python: 3.7
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gcc: 5
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tf:
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- python: 3.7
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gcc: 8
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tf:
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- python: 3.8
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gcc: 5
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tf:
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- python: 3.8
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gcc: 8
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tf:
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steps:
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- uses: actions/checkout@master
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- uses: actions/setup-python@v2
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with:
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python-version: ${{ matrix.python }}
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- name: pip cache
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uses: actions/cache@v2
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with:
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path: ~/.cache/pip
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key:
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${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}-${{ hashFiles('**/requirements.txt') }}
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restore-keys: |
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${{ runner.os }}-pip-
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- run: |
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sudo apt update
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sudo apt install gcc-${{ matrix.gcc }} g++-${{ matrix.gcc }}
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- run: pip install -e .[cpu,test] codecov
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env:
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CC: gcc-${{ matrix.gcc }}
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CXX: g++-${{ matrix.gcc }}
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TENSORFLOW_VERSION: ${{ matrix.tf }}
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- run: dp --version
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- run: pytest --cov=deepmd source/tests && codecov

‎.gitignore‎

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.vscode/**
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_build
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_templates
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API_CC
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doc/api_py/
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dp/
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build_lammps/
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build_tests/
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build_cc_tests

‎.gitmodules‎

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[submodule "source/op/cuda/cub"]
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path = source/op/cuda/cub
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url = git://github.com/NVlabs/cub.git
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[submodule "source/lib/src/cuda/cub"]
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path = source/lib/src/cuda/cub
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url = git://github.com/NVIDIA/cub.git

‎.travis.yml‎

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‎CITATION.cff‎

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preferred-citation:
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type: article
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authors:
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- family-names: "Wang"
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given-names: "Han"
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- family-names: "Zhang"
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given-names: "Linfeng"
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- family-names: "Han"
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given-names: "Jiequn"
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- family-names: "E"
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given-names: "Weinan"
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doi: "10.1016/j.cpc.2018.03.016"
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journal: "Computer Physics Communications"
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month: 7
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start: 178 # First page number
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end: 184 # Last page number
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title: "DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics"
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volume: 228
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year: 2018

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