[feat] allow to write vaspgamma.h5 file for SOC (SO==1) #363
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| name: build | |
| on: | |
| push: | |
| branches: [ unstable, clair, '[0-9]+.[0-9]+.x' ] | |
| pull_request: | |
| branches: [ unstable, clair, '[0-9]+.[0-9]+.x' ] | |
| workflow_call: | |
| workflow_dispatch: | |
| env: | |
| CMAKE_C_COMPILER_LAUNCHER: ccache | |
| CMAKE_CXX_COMPILER_LAUNCHER: ccache | |
| CCACHE_COMPILERCHECK: content | |
| CCACHE_BASEDIR: ${{ github.workspace }} | |
| CCACHE_DIR: ${{ github.workspace }}/.ccache | |
| CCACHE_MAXSIZE: 500M | |
| CCACHE_SLOPPINESS: pch_defines,time_macros,include_file_mtime,include_file_ctime | |
| CCACHE_COMPRESS: "1" | |
| CCACHE_COMPRESSLEVEL: "1" | |
| jobs: | |
| build: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - { os: ubuntu-24.04, cc: clang-20, cxx: clang++-20, clang_cc: clang-20, clang_cxx: clang++-20 } | |
| - { os: ubuntu-24.04, cc: gcc-14, cxx: g++-14, clang_cc: clang-20, clang_cxx: clang++-20 } | |
| - { os: macos-15, cc: clang, cxx: clang++, clang_cc: clang, clang_cxx: clang++ } | |
| - { os: macos-15, cc: gcc-15, cxx: g++-15, clang_cc: clang, clang_cxx: clang++ } | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v6 | |
| - uses: actions/cache/restore@v4 | |
| with: | |
| path: ${{ env.CCACHE_DIR }} | |
| key: ccache-${{ matrix.os }}-${{ matrix.cxx }}-${{ github.run_id }}-${{ github.run_attempt }} | |
| restore-keys: | | |
| ccache-${{ matrix.os }}-${{ matrix.cxx }}- | |
| - name: Set compiler | |
| run: | | |
| echo "CC=${{ matrix.cc }}" >> $GITHUB_ENV | |
| echo "CXX=${{ matrix.cxx }}" >> $GITHUB_ENV | |
| - name: Install ubuntu dependencies | |
| if: ${{ contains(matrix.os, 'ubuntu') }} | |
| run: > | |
| sudo apt-get update && | |
| sudo apt-get install lsb-release wget software-properties-common && | |
| sudo apt-get install | |
| ccache | |
| cmake | |
| ninja-build | |
| clang-20 | |
| clang-tools-20 | |
| g++-14 | |
| gfortran-14 | |
| hdf5-tools | |
| libboost-dev | |
| llvm-20-dev | |
| libclang-20-dev | |
| libomp-20-dev | |
| libc++-20-dev | |
| libc++abi-20-dev | |
| libfftw3-dev | |
| libgfortran5 | |
| libgmp-dev | |
| libhdf5-dev | |
| libopenblas-dev | |
| libopenmpi-dev | |
| meson | |
| openmpi-bin | |
| openmpi-common | |
| openmpi-doc | |
| python3-clang-20 | |
| python3-dev | |
| python3-mako | |
| python3-matplotlib | |
| python3-mpi4py | |
| python3-numpy | |
| python3-pip | |
| python3-scipy | |
| python3-ipython | |
| - name: Set up Python venv | |
| run: | | |
| # --system-site-packages exposes apt- (Linux) / brew- (macOS) installed mpi4py/numpy/scipy | |
| python3 -m venv --system-site-packages $HOME/.venv/my_python | |
| echo "VIRTUAL_ENV=$HOME/.venv/my_python" >> $GITHUB_ENV | |
| echo "$HOME/.venv/my_python/bin" >> $GITHUB_PATH | |
| - name: Install homebrew dependencies | |
| if: ${{ contains(matrix.os, 'macos') }} | |
| run: | | |
| brew update | |
| brew install ccache gcc llvm libomp boost fftw hdf5 open-mpi openblas | |
| pip install mako numpy scipy mpi4py | |
| pip install -r requirements.txt | |
| echo "PATH=$(brew --prefix llvm)/bin:$(brew --prefix gcc)/bin:$PATH" >> $GITHUB_ENV | |
| echo "PYTHONPATH=$(brew --prefix llvm)/lib/python3.13/site-packages" >> $GITHUB_ENV | |
| echo "SDKROOT=$(xcrun --show-sdk-path)" >> $GITHUB_ENV | |
| echo "CPPFLAGS=-I$(brew --prefix libomp)/include $CPPFLAGS" >> $GITHUB_ENV | |
| echo "LDFLAGS=-L$(brew --prefix libomp)/lib -L$(brew --prefix llvm)/lib/c++ -L/opt/homebrew/opt/llvm/lib/unwind -lunwind" >> $GITHUB_ENV | |
| - name: Add clang CXXFLAGS | |
| if: ${{ contains(matrix.cxx, 'clang') }} | |
| run: | | |
| echo "CXXFLAGS=-stdlib=libc++" >> $GITHUB_ENV | |
| - name: Build & Install clair | |
| env: | |
| CC: ${{ matrix.clang_cc }} | |
| CXX: ${{ matrix.clang_cxx }} | |
| CXXFLAGS: "" | |
| run: | | |
| git clone https://github.com/flatironinstitute/clair --branch unstable | |
| cmake -S clair -B clair/build -G Ninja \ | |
| -DCMAKE_C_COMPILER=$CC \ | |
| -DCMAKE_CXX_COMPILER=$CXX \ | |
| -DPython_EXECUTABLE=$VIRTUAL_ENV/bin/python \ | |
| -DBuild_Tests=OFF \ | |
| -DCMAKE_INSTALL_PREFIX=$HOME/install | |
| cmake --build clair/build --target install --verbose | |
| - name: Build & Install TRIQS | |
| env: | |
| TRIQS_BRANCH: ${{ github.event_name == 'pull_request' && github.base_ref || github.ref_name }} | |
| run: | | |
| git ls-remote --exit-code --heads https://github.com/TRIQS/triqs "$TRIQS_BRANCH" > /dev/null 2>&1 || TRIQS_BRANCH=unstable | |
| git clone https://github.com/TRIQS/triqs --branch "$TRIQS_BRANCH" | |
| cmake -S triqs -B triqs/build -G Ninja \ | |
| -DCMAKE_C_COMPILER=$CC \ | |
| -DCMAKE_CXX_COMPILER=$CXX \ | |
| -DPython_EXECUTABLE=$VIRTUAL_ENV/bin/python \ | |
| -DBuild_Tests=OFF \ | |
| -DCMAKE_INSTALL_PREFIX=$HOME/install | |
| cmake --build triqs/build --target install --verbose | |
| - name: Build dft_tools | |
| run: | | |
| source $HOME/install/share/triqs/triqsvars.sh | |
| cmake -S . -B build -G Ninja \ | |
| -DCMAKE_C_COMPILER=$CC \ | |
| -DCMAKE_CXX_COMPILER=$CXX | |
| cmake --build build --verbose | |
| - name: Print logs | |
| if: ${{ failure() }} | |
| run: | | |
| cat $(find . -name meson-log.txt) | |
| - name: Test dft_tools | |
| env: | |
| OPENBLAS_NUM_THREADS: "1" | |
| run: | | |
| source $HOME/install/share/triqs/triqsvars.sh | |
| cd build | |
| ctest -j2 --output-on-failure | |
| - name: ccache statistics | |
| if: always() | |
| run: ccache -sv | |
| - uses: actions/cache/save@v4 | |
| if: always() | |
| with: | |
| path: ${{ env.CCACHE_DIR }} | |
| key: ccache-${{ matrix.os }}-${{ matrix.cxx }}-${{ github.run_id }}-${{ github.run_attempt }} |