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Merge branch 'master' into 4G-HDNNP-training
Fixed merge conflicts and 'make all' compiles successfully. But there are almost certainly runtime errors and not all new features of 'master' are supported yet for 4G, e.g. normalization in 'Training.cpp'.
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| @@ -0,0 +1,107 @@ | ||
| name: n2p2-ci | ||
| on: | ||
| push: | ||
| pull_request: | ||
| branches: | ||
| - master | ||
|
|
||
| jobs: | ||
| build: | ||
| runs-on: ubuntu-latest | ||
| steps: | ||
| - uses: actions/checkout@v3 | ||
|
|
||
| - name: Install required system packages | ||
| run: | | ||
| # Docs | ||
| # API docs with doxygen (built via makefile, needs cmake), | ||
| # generating graphs with doxygen requires dot. | ||
| sudo apt install cmake graphviz | ||
| # Build | ||
| # MPI | ||
| sudo apt install openmpi-bin libopenmpi-dev | ||
| # BLAS | ||
| sudo apt install libblas3 libblas-dev | ||
| # Eigen library | ||
| sudo apt install libeigen3-dev | ||
| # GSL library | ||
| sudo apt install libgsl-dev | ||
| # Tests | ||
| # Boost Test for C++ testing | ||
| sudo apt install libboost-test-dev libboost-filesystem-dev | ||
| # Coverage for C++ | ||
| sudo apt install lcov | ||
| - name: Install required Python packages | ||
| run: | | ||
| # Docs | ||
| pip install sphinx | ||
| pip install sphinx_rtd_theme | ||
| pip install breathe | ||
| # pynnp | ||
| pip install cython | ||
| # python tests | ||
| pip install pytest | ||
| pip install pytest-cov | ||
| pip install coverage==4.5.4 | ||
| - name: Build n2p2 libraries and applications | ||
| run: make MODE=test -j4 | ||
| working-directory: ./src | ||
|
|
||
| - name: Build documentation | ||
| run: | | ||
| # Pre-build doxygen only on 4 cores (-j hangs on Github Actions). | ||
| cd doc/doxygen/ | ||
| make CORES=4 doxygen | ||
| cd ../.. | ||
| # Now build the rest of the documentation. | ||
| make doc | ||
| # Prevent GitHub Jekyll to interfere with Sphinx theme. | ||
| touch ../doc/sphinx/html/.nojekyll | ||
| working-directory: ./src | ||
|
|
||
| - name: Build LAMMPS with n2p2 support | ||
| run: make MODE=test lammps-nnp | ||
| working-directory: ./src | ||
|
|
||
| - name: Run C++ tests and coverage | ||
| run: | | ||
| make cpp | ||
| cd cpp | ||
| make coverage | ||
| rm *.gcda *.gcno | ||
| working-directory: ./test | ||
|
|
||
| - name: Build pynnp | ||
| run: make pynnp MODE=test | ||
| working-directory: ./src | ||
|
|
||
| - name: Run python tests | ||
| run: make python | ||
| working-directory: ./test | ||
|
|
||
| - name: Upload C++ coverage to Codecov | ||
| uses: codecov/codecov-action@v2 | ||
| with: | ||
| files: test/cpp/tests.info | ||
| flags: cpp | ||
| verbose: true | ||
|
|
||
| - name: Upload Python coverage to Codecov | ||
| uses: codecov/codecov-action@v2 | ||
| with: | ||
| directory: test/python | ||
| flags: python | ||
| verbose: true | ||
|
|
||
| - name: Deploy Github pages | ||
| if: ${{ github.ref == 'refs/heads/master' }} | ||
| uses: JamesIves/github-pages-deploy-action@v4.3.3 | ||
| with: | ||
| branch: gh-pages | ||
| folder: doc/sphinx/html |
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