conv_tol crossref, remove PCM cavity files #699
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| schedule: | |
| - cron: '0 4 * * 6' # Run every Sunday | |
| jobs: | |
| # | |
| # Unit tests | |
| # | |
| test: | |
| name: Python ${{ matrix.version }} - ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - {version: '3.11', os: ubuntu-latest, documentation: True} | |
| - {version: '3.9', os: ubuntu-latest, documentation: False} | |
| - {version: '3.11', os: macos-13 , documentation: False} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.version }} | |
| - uses: actions/cache@v4 | |
| env: | |
| cache-name: cache-artifacts | |
| with: | |
| path: | | |
| ~/.ccache | |
| ~/.cache/pip | |
| key: ${{ runner.os }}-test-${{ env.cache-name }}-${{ hashFiles('**/setup.py') }} | |
| restore-keys: | | |
| ${{ runner.os }}-test-${{ env.cache-name }}- | |
| ${{ runner.os }}-test- | |
| ${{ runner.os }}- | |
| - name: Install system dependencies on Linux | |
| run: sudo apt-get install libopenblas-base ccache doxygen lcov | |
| if: contains( matrix.os, 'ubuntu') | |
| - name: Install system dependencies on macOS | |
| run: brew install ccache doxygen lcov | |
| if: contains( matrix.os, 'macos') | |
| # | |
| - name: Dump siteconfig with coverage flags for C++ | |
| run: | | |
| mkdir $HOME/.adcc/ | |
| echo 'coverage = True' > $HOME/.adcc/siteconfig.py | |
| - name: Hard-code download url for MacOS | |
| run: | | |
| echo "libtensor_url = \"$BASE_URL/$VERSION_URL\"" >> $HOME/.adcc/siteconfig.py | |
| env: | |
| BASE_URL: https://github.com/adc-connect/libtensor/releases/download | |
| VERSION_URL: v3.0.1/libtensorlight-3.0.1-macosx_10_15_x86_64.tar.gz | |
| if: contains( matrix.os, 'macos') | |
| - name: Install python dependencies | |
| run: | | |
| export PATH="/usr/local/opt/ccache/libexec:$PATH" | |
| export PATH="/usr/lib/ccache:$PATH" | |
| python -m pip install --user pyscf cppe wheel | |
| # | |
| - name: Install package | |
| run: | | |
| pip install --user .[tests] | |
| - name: Run python tests with std allocator | |
| run: | | |
| python -m pytest adcc --cov=adcc | |
| - name: Run reduced python tests with libxm | |
| run: | | |
| python -m pytest adcc --allocator=libxm -k "TestFunctionality and h2o_sto3g" | |
| - name: Run C++ tests | |
| run: python setup.py cpptest -v | |
| # Documentation build | |
| - name: Dependencies for documentation | |
| run: python -m pip install --user .[build_docs] | |
| if: matrix.documentation | |
| - name: Build documentation | |
| run: | | |
| cd docs && doxygen && cd .. | |
| sphinx-build -M html docs build/sphinx | |
| if: matrix.documentation | |
| - name: Upload documentation artifact | |
| uses: actions/upload-pages-artifact@v3 | |
| with: | |
| path: build/sphinx/html | |
| if: matrix.documentation | |
| # | |
| - name: Upload coverage to codecov | |
| run: | | |
| pip install codecov | |
| codecov -X gcov | |
| lcov --directory . --capture --output-file coverage.info | |
| lcov --remove coverage.info '/opt/*' '/Applications/*' '/Library/*' '/usr/*' "${HOME}"'/.cache/*' "${HOME}"'/.local/*' "${PWD}"'/build/*' "${PWD}"'/libadcc/tests/*' --output-file coverage.info | |
| lcov --list coverage.info | |
| codecov -X gcov -f coverage.info | |
| if: contains(matrix.os, 'ubuntu') | |
| - name: Upload coverage to coveralls | |
| # Note: Needs to be after the above step, because it parses the coverage.info | |
| run: | | |
| pip install coveralls | |
| sudo gem install coveralls-lcov | |
| coveralls-lcov -v -n coverage.info > coverage.json | |
| coveralls --service=github --merge=coverage.json | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| if: contains(matrix.os, 'ubuntu') | |
| deploy_documentation: | |
| name: Deploy Documentation to Github Pages | |
| if: github.ref == 'refs/heads/master' | |
| needs: test | |
| # Grant GITHUB_TOKEN the permissions required to make a Pages deployment | |
| permissions: | |
| pages: write # to deploy to Pages | |
| id-token: write # to verify the deployment originates from an appropriate source | |
| # Deploy to the github-pages environment | |
| environment: | |
| name: github-pages | |
| url: ${{ steps.deployment.outputs.page_url }} | |
| # Specify runner + deployment step | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Deploy to GitHub Pages | |
| id: deployment | |
| uses: actions/deploy-pages@v4 | |
| # | |
| # Test Conda Python | |
| # | |
| test_conda: | |
| name: Conda Python ${{ matrix.version }} - ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - {version: '3.11', os: ubuntu-latest, documentation: False} | |
| - {version: '3.11', os: macos-13 , documentation: False} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Patch compiler in Conda environment file | |
| if: contains( matrix.os, 'macos') | |
| run: | | |
| sed -E -i.bak "s;gcc_linux-64;clang_osx-64;g" conda/environment.yml | |
| sed -E -i.bak "s;gxx_linux-64;clangxx_osx-64;g" conda/environment.yml | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: adcc-dev | |
| environment-file: conda/environment.yml | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| miniforge-version: latest | |
| python-version: ${{ matrix.version }} | |
| auto-activate-base: false | |
| # - name: Dump siteconfig with coverage flags for C++ | |
| # run: | | |
| # mkdir $HOME/.adcc/ | |
| # echo 'coverage = True' > $HOME/.adcc/siteconfig.py | |
| - name: Install Psi4 from c-f | |
| run: | | |
| mamba install psi4 pyddx -c conda-forge -c conda-forge/label/libint_dev | |
| psi4 --version | |
| python -c "import psi4" | |
| - name: Build and test adcc | |
| run: | | |
| conda info | |
| conda list | |
| CXXFLAGS="$(echo $CXXFLAGS | sed 's/-fvisibility-inlines-hidden //g')" | |
| pip install .[tests] --user | |
| # NOTE: pcmsolver not 'linked' with Psi4 1.8 | |
| pytest adcc -k "not pcm" | |
| # python setup.py cpptest -v # TODO: currently doesn't compile... | |
| # | |
| # - name: Upload coverage to codecov | |
| # run: | | |
| # pip install codecov | |
| # codecov -X gcov | |
| # lcov --directory . --capture --output-file coverage.info | |
| # lcov --remove coverage.info '/opt/*' '/Applications/*' '/Library/*' '/usr/*' "${HOME}"'/.cache/*' "${HOME}"'/.local/*' "${PWD}"'/build/*' "${PWD}"'/libadcc/tests/*' --output-file coverage.info | |
| # lcov --list coverage.info | |
| # codecov -X gcov -f coverage.info | |
| # | |
| # - name: Upload coverage to coveralls | |
| # # Note: Needs to be after the above step, because it parses the coverage.info | |
| # run: | | |
| # pip install coveralls | |
| # sudo gem install coveralls-lcov | |
| # coveralls-lcov -v -n coverage.info > coverage.json | |
| # coveralls --service=github --merge=coverage.json | |
| # env: | |
| # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| # | |
| # Test source code formatting | |
| # | |
| formatting: | |
| name: Code style | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: Install dependencies | |
| run: | | |
| pip install flake8 | |
| sudo apt-get install clang-format | |
| - run: flake8 | |
| - name: Checking C++ files with clang-format | |
| working-directory: libadcc | |
| run: | | |
| clang-format --version | |
| find . -type f \( -name '*.cc' -o -name '*.hh' \) -print0 | xargs -r0 clang-format -i | |
| git diff --exit-code |