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Merge devel into master (deepmodeling#2187)
2 parents 6e3d4a6 + f40c694 commit 89d0d23

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‎.github/labeler.yml‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -8,6 +8,7 @@ CUDA: source/lib/src/cuda/**/*
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ROCM: source/lib/src/rocm/**/*
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OP: source/op/**/*
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C++: source/api_cc/**/*
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C: source/api_c/**/*
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LAMMPS: source/lmp/**/*
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Gromacs: source/gmx/**/*
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i-Pi: source/ipi/**/*
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i-Pi: source/ipi/**/*

‎.github/workflows/build_cc.yml‎

Lines changed: 31 additions & 7 deletions
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@@ -3,26 +3,50 @@ on:
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pull_request:
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name: Build C++
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jobs:
6-
testpython:
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buildcc:
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name: Build C++
8-
runs-on: ubuntu-20.04
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runs-on: ubuntu-latest
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container: ghcr.io/deepmodeling/deepmd-kit-test-cc:latest
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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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- variant: rocm
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- variant: clang
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steps:
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- name: work around permission issue
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run: git config --global --add safe.directory /__w/deepmd-kit/deepmd-kit
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- uses: actions/checkout@master
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with:
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submodules: true
20-
- run: sudo apt update && sudo apt install g++-7
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- run: sudo apt install nvidia-cuda-toolkit
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- run: apt-get update && apt-get install -y nvidia-cuda-toolkit
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if: matrix.variant == 'cuda'
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- run: |
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apt-get update && apt-get install -y gnupg2 \
27+
&& echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/5.3/ jammy main' | tee /etc/apt/sources.list.d/rocm.list \
28+
&& printf 'Package: *\nPin: release o=repo.radeon.com\nPin-Priority: 600' | tee /etc/apt/preferences.d/rocm-pin-600 \
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&& curl -s https://repo.radeon.com/rocm/rocm.gpg.key | apt-key add - \
30+
&& apt-get update \
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&& apt-get install -y rocm-dev hipcub-dev
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if: matrix.variant == 'rocm'
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- run: apt-get update && apt-get install -y clang
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if: matrix.variant == 'clang'
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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
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CONDA_OVERRIDE_CUDA: 11.3
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DOWNLOAD_TENSORFLOW: "FALSE"
39+
if: matrix.variant != 'clang'
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- run: source/install/build_cc.sh
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env:
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DP_VARIANT: cpu
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DOWNLOAD_TENSORFLOW: "FALSE"
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CC: clang
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CXX: clang++
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if: matrix.variant == 'clang'
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pass:
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name: Pass building C++
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needs: [buildcc]
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runs-on: ubuntu-latest
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steps:
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- run: echo "All jobs passed"

‎.github/workflows/build_wheel.yml‎

Lines changed: 44 additions & 25 deletions
Original file line numberDiff line numberDiff line change
@@ -6,64 +6,83 @@ on:
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jobs:
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build_wheels:
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name: Build wheels on ${{ matrix.os }}
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name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
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runs-on: ${{ matrix.os }}
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-18.04] #, windows-latest, macos-latest]
14-
14+
include:
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# linux-64
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- os: ubuntu-latest
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python: 310
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platform_id: manylinux_x86_64
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dp_variant: cuda
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# macos-x86-64
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- os: macos-latest
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python: 310
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platform_id: macosx_x86_64
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dp_variant: cpu
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# win-64
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- os: windows-2019
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python: 310
28+
platform_id: win_amd64
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dp_variant: cpu
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# linux-aarch64
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- os: ubuntu-latest
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python: 310
33+
platform_id: manylinux_aarch64
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dp_variant: cpu
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steps:
16-
- name: work around permission issue
17-
run: git config --global --add safe.directory /__w/deepmd-kit/deepmd-kit
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- uses: actions/checkout@v2
37+
with:
38+
submodules: true
39+
- uses: docker/setup-qemu-action@v2
40+
name: Setup QEMU
41+
if: matrix.platform_id == 'manylinux_aarch64'
1942
- 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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24-
- name: Install cibuildwheel
25-
run: |
26-
python -m pip install cibuildwheel
27-
47+
- run: python -m pip install cibuildwheel==2.11.3
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- name: Build wheels
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run: python -m cibuildwheel --output-dir wheelhouse
2950
env:
30-
CIBW_BUILD: "cp36-* cp37-* cp38-* cp39-* cp310-*"
31-
CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/deepmodeling/manylinux_2_28_x86_64_tensorflow
32-
CIBW_BEFORE_BUILD: pip install tensorflow
33-
CIBW_SKIP: "*-win32 *-manylinux_i686 *-musllinux*"
34-
run: |
35-
python -m cibuildwheel --output-dir wheelhouse
51+
CIBW_BUILD_VERBOSITY: 1
52+
CIBW_ARCHS: all
53+
CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
54+
DP_VARIANT: ${{ matrix.dp_variant }}
3655
- uses: actions/upload-artifact@v2
3756
with:
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path: ./wheelhouse/*.whl
39-
4058
build_sdist:
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name: Build source distribution
4260
runs-on: ubuntu-latest
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steps:
44-
- uses: actions/checkout@v2
45-
- uses: actions/setup-python@v2
62+
- uses: actions/checkout@v3
63+
with:
64+
submodules: true
65+
- uses: actions/setup-python@v4
4666
name: Install Python
4767
with:
48-
python-version: '3.8'
49-
- run: pip install -U scikit-build tensorflow setuptools_scm
68+
python-version: '3.10'
69+
- run: python -m pip install build
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- name: Build sdist
51-
run: python setup.py sdist
71+
run: python -m build --sdist
5272

53-
- uses: actions/upload-artifact@v2
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- uses: actions/upload-artifact@v3
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with:
5575
path: dist/*.tar.gz
5676

5777
upload_pypi:
5878
needs: [build_wheels, build_sdist]
5979
runs-on: ubuntu-latest
60-
if: startsWith(github.event.ref, 'refs/tags/v')
80+
if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
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steps:
62-
- uses: actions/download-artifact@v2
82+
- uses: actions/download-artifact@v3
6383
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__

‎.github/workflows/lint_python.yml‎

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@@ -18,7 +18,7 @@ jobs:
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with:
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python-version: ${{ matrix.python }}
2020
- name: Install requirements
21-
run: pip install -r requirements.txt
21+
run: pip install .
2222
- 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 ./deepmd/*/*/*.py ./source/train/*.py ./source/tests/*.py ./source/op/*.py"

‎.github/workflows/package_c.yml‎

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Original file line numberDiff line numberDiff line change
@@ -0,0 +1,26 @@
1+
name: Build C library
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on:
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push:
5+
pull_request:
6+
7+
jobs:
8+
build_c:
9+
name: Build C library
10+
runs-on: ubuntu-22.04
11+
steps:
12+
- uses: actions/checkout@v2
13+
- name: Package C library
14+
run: ./source/install/docker_package_c.sh
15+
- name: Test C library
16+
run: ./source/install/docker_test_package_c.sh
17+
# for download and debug
18+
- name: Upload artifact
19+
uses: actions/upload-artifact@v2
20+
with:
21+
path: ./libdeepmd_c.tar.gz
22+
- name: Release
23+
uses: softprops/action-gh-release@v1
24+
if: startsWith(github.ref, 'refs/tags/')
25+
with:
26+
files: libdeepmd_c.tar.gz

‎.github/workflows/test_cc.yml‎

Lines changed: 28 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,7 +3,7 @@ on:
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pull_request:
44
name: Test C++
55
jobs:
6-
testpython:
6+
testcc:
77
name: Test C++
88
runs-on: ubuntu-latest
99
container: ghcr.io/deepmodeling/deepmd-kit-test-cc:latest
@@ -13,5 +13,31 @@ jobs:
1313
- uses: actions/checkout@master
1414
- run: source/install/test_cc_local.sh
1515
env:
16+
OMP_NUM_THREADS: 1
17+
TF_INTRA_OP_PARALLELISM_THREADS: 1
18+
TF_INTER_OP_PARALLELISM_THREADS: 1
1619
tensorflow_root: /usr/local
17-
- run: source/install/codecov.sh
20+
# test lammps
21+
- run: apt-get update && apt-get install -y python3-pip python3-venv
22+
- run: source/install/build_lammps.sh
23+
- run: |
24+
python -m pip install -U pip
25+
python -m pip install -e .[cpu,test]
26+
env:
27+
DP_BUILD_TESTING: 1
28+
- run: pytest --cov=deepmd source/lmp/tests
29+
env:
30+
OMP_NUM_THREADS: 1
31+
TF_INTRA_OP_PARALLELISM_THREADS: 1
32+
TF_INTER_OP_PARALLELISM_THREADS: 1
33+
LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
34+
LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib
35+
- uses: codecov/codecov-action@v3
36+
with:
37+
gcov: true
38+
pass:
39+
name: Pass testing C++
40+
needs: [testcc]
41+
runs-on: ubuntu-latest
42+
steps:
43+
- run: echo "All jobs passed"

‎.github/workflows/test_python.yml‎

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Original file line numberDiff line numberDiff line change
@@ -5,25 +5,10 @@ name: Test Python
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jobs:
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testpython:
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name: Test Python
8-
runs-on: ubuntu-18.04
8+
runs-on: ubuntu-latest
99
strategy:
1010
matrix:
1111
include:
12-
- python: 3.6
13-
gcc: 4.8
14-
tf: 1.8
15-
- python: 3.6
16-
gcc: 4.8
17-
tf: 1.12
18-
- python: 3.6
19-
gcc: 4.8
20-
tf: 1.14
21-
- python: 3.6
22-
gcc: 5
23-
tf: 1.14
24-
- python: 3.6
25-
gcc: 8
26-
tf: 1.14
2712
- python: 3.7
2813
gcc: 5
2914
tf: 1.14
@@ -54,20 +39,21 @@ jobs:
5439
- name: work around permission issue
5540
run: git config --global --add safe.directory /__w/deepmd-kit/deepmd-kit
5641
- uses: actions/checkout@master
57-
- name: pip cache
58-
uses: actions/cache@v2
59-
with:
60-
path: ~/.cache/pip
61-
key:
62-
${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}-${{ hashFiles('**/requirements.txt') }}
63-
restore-keys: |
64-
${{ runner.os }}-pip-
6542
- run: python -m pip install -U pip>=21.3.1
66-
- run: pip install -e .[cpu,test] codecov
43+
- run: pip install -e .[cpu,test]
6744
env:
6845
CC: gcc-${{ matrix.gcc }}
6946
CXX: g++-${{ matrix.gcc }}
7047
TENSORFLOW_VERSION: ${{ matrix.tf }}
71-
SETUPTOOLS_ENABLE_FEATURES: "legacy-editable"
48+
DP_BUILD_TESTING: 1
7249
- run: dp --version
73-
- run: pytest --cov=deepmd source/tests && codecov
50+
- run: pytest --cov=deepmd source/tests --durations=0
51+
- uses: codecov/codecov-action@v3
52+
with:
53+
gcov: true
54+
pass:
55+
name: Pass testing Python
56+
needs: [testpython]
57+
runs-on: ubuntu-latest
58+
steps:
59+
- run: echo "All jobs passed"

‎.gitignore‎

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@@ -29,10 +29,16 @@ _templates
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API_CC
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doc/api_py/
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doc/api_core/
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doc/api_c/
3233
dp/
3334
dp_test/
3435
dp_test_cc/
36+
dp_test_c/
37+
dp_c/
3538
build_lammps/
3639
.idea/
3740
build_tests/
3841
build_cc_tests
42+
build_c_tests
43+
build_c/
44+
libdeepmd_c/

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