Further changes to migrate to HighFive v3 #1668
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| name: Build and Test (PR) | |
| on: [pull_request] | |
| jobs: | |
| build: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| omp: [OFF, ON] | |
| mpi: [OFF, ON] | |
| compiler: | |
| [ | |
| #"GCC 10", | |
| "GCC (Latest)", | |
| "Clang 16", | |
| #"Clang 11", | |
| ] | |
| env: | |
| OMP_NUM_THREADS: 4 | |
| name: "Ubuntu 24.04 ( ${{ matrix.compiler }} OpenMP ( ${{ matrix.omp }} ) , MPI ( ${{ matrix.mpi }} ))" | |
| runs-on: ubuntu-24.04 | |
| steps: | |
| - name: Install dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt install -y libopenblas-dev liblapack-dev libhdf5-dev libhdf5-openmpi-dev libscalapack-openmpi-dev python3-pip gfortran cmake -o Acquire::Retries=3 --fix-missing | |
| pip3 install numpy --break-system-packages | |
| - name: Checkout | |
| uses: actions/checkout@v2 | |
| with: | |
| submodules: true | |
| - name: "Set up output var: CC_VERSION" | |
| id: extract_matrix | |
| run: | | |
| CC_VERSION=$( echo "${{ matrix.compiler }}" | awk '{ print $2; }') | |
| echo "CC_VERSION=${CC_VERSION}" >> "$GITHUB_OUTPUT" | |
| - name: Install GCC | |
| if: ${{ startsWith(matrix.compiler, 'GCC') }} | |
| run: sudo apt install -y g++ #-${{ steps.extract_matrix.outputs.CC_VERSION }} | |
| - name: Install Clang | |
| if: ${{ startsWith(matrix.compiler, 'Clang') }} | |
| run: | | |
| sudo apt install -y clang-16 #-${{ steps.extract_matrix.outputs.CC_VERSION }} | |
| sudo apt install -y libomp-dev #${{ steps.extract_matrix.outputs.CC_VERSION }}-dev | |
| - name: Configure | |
| run: | | |
| CC_NAME=$(echo "${{ matrix.compiler }}" | awk '{ print tolower($1); }') | |
| CC_VER=$( echo "${{ matrix.compiler }}" | awk '{ print $2; }') | |
| test "${CC_NAME}" = "gcc" && CC_EXE="g++" | |
| test "${CC_NAME}" = "clang" && CC_EXE="clang++" | |
| cmake -S . -B build -DCMAKE_CXX_COMPILER="${CC_EXE}" -DOMP_AVAIL=${{ matrix.omp }} -DKokkos_ENABLE_OPENMP=${{ matrix.omp }} -DMPI_AVAIL=${{ matrix.mpi }} -DHDF5_AVAIL=ON | |
| - name: Build | |
| run: cmake --build build -- -j4 | |
| - name: Build Test | |
| run: cmake --build build --target runTests | |
| - name: RunTests | |
| run: | | |
| cd build | |
| ./runTests | |
| - name: Download test data | |
| if: ${{ matrix.compiler == 'GCC 14' }} | |
| run: | | |
| wget github.com/mir-group/phoebe-data/archive/master.zip | |
| unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-phonons/*" -d "example/Silicon-ph/qe-phonons" | |
| unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-ph-anharmonic/*" -d "example/Silicon-ph/thirdorder.py-anharmonic" | |
| unzip -j master.zip "phoebe-data-master/example/Silicon-el/qe-elph/*" -d "example/Silicon-el/qe-elph" | |
| unzip 'example/Silicon-el/qe-elph/silicon.phoebe.*.dat.zip' -d example/Silicon-el/qe-elph/ | |
| cp example/Silicon-el/qe-elph/* example/Silicon-epa/qe-elph | |
| mkdir example/Silicon-epa/qe-elph/out | |
| unzip -j master.zip "phoebe-data-master/example/Silicon-epa/qe-elph/out/*" -d "example/Silicon-epa/qe-elph/out" | |
| - name: Run epa example without MPI | |
| if: ${{ matrix.compiler == 'GCC 14' }} | |
| working-directory: example/Silicon-epa | |
| run: | | |
| ../../build/phoebe -in qeToPhoebeEPA.in | |
| ../../build/phoebe -in epaTransport.in | |
| ../../build/phoebe -in electronFourierBands.in | |
| ../../build/phoebe -in electronFourierDos.in | |
| python3 reference/run_check.py | |
| - name: Run epa example with MPI | |
| if: ${{ matrix.compiler == 'GCC 14' && matrix.mpi == 'ON'}} | |
| working-directory: example/Silicon-epa | |
| run: | | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in epaTransport.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronFourierBands.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronFourierDos.in | |
| python3 reference/run_check.py | |
| - name: Run ph example without MPI | |
| if: ${{ matrix.compiler == 'GCC 14' }} | |
| working-directory: example/Silicon-ph | |
| run: | | |
| ../../build/phoebe -in phononTransport.in | |
| ../../build/phoebe -in phononBands.in | |
| ../../build/phoebe -in phononDos.in | |
| ../../build/phoebe -in phononLifetimes.in | |
| python3 reference/run_check.py | |
| - name: Run ph example with MPI | |
| if: ${{ matrix.compiler == 'GCC 14' && matrix.mpi == 'ON' }} | |
| working-directory: example/Silicon-ph | |
| run: | | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in phononTransport.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in phononBands.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in phononDos.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in phononLifetimes.in | |
| python3 reference/run_check.py | |
| - name: Run el example without MPI | |
| if: ${{ matrix.compiler == 'GCC 14' }} | |
| working-directory: example/Silicon-el | |
| run: | | |
| ../../build/phoebe -in qeToPhoebeWannier.in | |
| ../../build/phoebe -in electronWannierTransport.in | |
| ../../build/phoebe -in electronWannierBands.in | |
| ../../build/phoebe -in electronWannierDos.in | |
| ../../build/phoebe -in electronLifetimes.in | |
| python3 reference/run_check.py | |
| - name: Run el example with MPI | |
| if: ${{ matrix.compiler == 'GCC 14' && matrix.mpi == 'ON' }} | |
| working-directory: example/Silicon-el | |
| run: | | |
| # Note: don't run this as it runs out-of-memory on the VM | |
| #mpirun -np 4 --oversubscribe ../../build/phoebe -in qeToPhoebeWannier.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierTransport.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierBands.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierDos.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -in electronLifetimes.in | |
| python3 reference/run_check.py | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -ps 2 -in electronWannierTransport.in | |
| mpirun -np 4 --oversubscribe ../../build/phoebe -ps 2 -in electronLifetimes.in | |
| python3 reference/run_check.py |