convert h5 orbs from spherical to Cartesian #7136
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: GitHub Actions CI | |
| on: | |
| push: | |
| branches: | |
| - develop | |
| - main | |
| pull_request: | |
| branches: | |
| - develop | |
| - main | |
| jobs: | |
| linux: | |
| runs-on: ubuntu-latest | |
| container: ${{ matrix.container }} | |
| env: | |
| GH_JOBNAME: ${{ matrix.jobname }} | |
| GH_OS: Linux | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| jobname: | |
| [ | |
| GCC9-NoMPI-Debug-Real, | |
| GCC9-NoMPI-NoOMP-Real, | |
| GCC9-NoMPI-NoOMP-Complex, | |
| GCC9-MPI-Sandbox-Real, | |
| GCC9-NoMPI-Sandbox-Complex, | |
| GCC9-MPI-Gcov-Real, | |
| GCC9-MPI-Gcov-Complex, | |
| GCC12-NoMPI-Werror-Real, | |
| GCC12-NoMPI-Werror-Complex, | |
| GCC12-NoMPI-Werror-Real-Mixed, | |
| GCC12-NoMPI-Werror-Complex-Mixed, | |
| Clang14-NoMPI-ASan-Real, | |
| Clang14-NoMPI-ASan-Complex, | |
| Clang14-NoMPI-UBSan-Real, | |
| Clang16-NoMPI-Offload-Real, | |
| Clang16-NoMPI-Offload-Complex, | |
| ] | |
| include: | |
| - jobname: GCC9-NoMPI-Debug-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC9-NoMPI-NoOMP-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC9-NoMPI-NoOMP-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC9-MPI-Sandbox-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC9-NoMPI-Sandbox-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-serial:latest | |
| options: -u 1001 | |
| - jobname: GCC9-MPI-Gcov-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC9-MPI-Gcov-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: GCC12-NoMPI-Werror-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-serial:latest | |
| options: -u 1001 | |
| - jobname: GCC12-NoMPI-Werror-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-serial:latest | |
| options: -u 1001 | |
| - jobname: GCC12-NoMPI-Werror-Real-Mixed | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-serial:latest | |
| options: -u 1001 | |
| - jobname: GCC12-NoMPI-Werror-Complex-Mixed | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-serial:latest | |
| options: -u 1001 | |
| - jobname: Clang14-NoMPI-ASan-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: Clang14-NoMPI-ASan-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: Clang14-NoMPI-UBSan-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-openmpi:latest | |
| options: -u 1001 | |
| - jobname: Clang16-NoMPI-Offload-Real | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-clang:latest | |
| options: -u 1001 | |
| - jobname: Clang16-NoMPI-Offload-Complex | |
| container: | |
| image: ghcr.io/qmcpack/ubuntu22-clang:latest | |
| options: -u 1001 | |
| steps: | |
| - name: Checkout Action | |
| uses: actions/checkout@v4 | |
| - name: Configure | |
| run: tests/test_automation/github-actions/ci/run_step.sh configure | |
| - name: Build | |
| run: tests/test_automation/github-actions/ci/run_step.sh build | |
| - name: Test | |
| run: tests/test_automation/github-actions/ci/run_step.sh test | |
| - name: Coverage | |
| if: contains(matrix.jobname, 'Gcov') | |
| run: tests/test_automation/github-actions/ci/run_step.sh coverage | |
| - name: Upload Coverage | |
| if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK' | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| files: ../qmcpack-build/coverage.xml | |
| flags: tests-deterministic # optional | |
| name: codecov-QMCPACK # optional | |
| fail_ci_if_error: true # optional (default = false) | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| macos: | |
| runs-on: macos-14 | |
| env: | |
| GH_JOBNAME: ${{ matrix.jobname }} | |
| GH_OS: macOS | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| jobname: [macOS-GCC14-NoMPI-Real] | |
| steps: | |
| - name: Checkout Action | |
| uses: actions/checkout@v4 | |
| - name: Set Python Version | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.12" | |
| - name: Setup Dependencies | |
| run: | | |
| brew upgrade || brew link --overwrite [email protected] | |
| brew install gcc@14 ninja hdf5 fftw boost | |
| python3 -m pip install numpy==1.26.4 h5py pandas | |
| - name: Configure | |
| run: tests/test_automation/github-actions/ci/run_step.sh configure | |
| - name: Build | |
| run: tests/test_automation/github-actions/ci/run_step.sh build | |
| - name: Test | |
| run: tests/test_automation/github-actions/ci/run_step.sh test | |
| - name: Install | |
| run: tests/test_automation/github-actions/ci/run_step.sh install | |
| spack-centos-stream: | |
| runs-on: ubuntu-latest | |
| container: ${{ matrix.container }} | |
| env: | |
| GH_JOBNAME: ${{ matrix.jobname }} | |
| GH_OS: Linux | |
| CONTAINER_OS: spack-centos-stream | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| jobname: | |
| [ | |
| GCC11-NoMPI-Debug-Real, | |
| GCC11-NoMPI-NoOMP-Real, | |
| GCC11-NoMPI-NoOMP-Complex, | |
| GCC11-NoMPI-Sandbox-Real, | |
| ] | |
| include: | |
| - jobname: GCC11-NoMPI-Debug-Real | |
| container: | |
| image: ghcr.io/qmcpack/centos-stream-gcc11:latest | |
| options: -u 1001 | |
| - jobname: GCC11-NoMPI-NoOMP-Real | |
| container: | |
| image: ghcr.io/qmcpack/centos-stream-gcc11:latest | |
| options: -u 1001 | |
| - jobname: GCC11-NoMPI-NoOMP-Complex | |
| container: | |
| image: ghcr.io/qmcpack/centos-stream-gcc11:latest | |
| options: -u 1001 | |
| - jobname: GCC11-NoMPI-Sandbox-Real | |
| container: | |
| image: ghcr.io/qmcpack/centos-stream-gcc11:latest | |
| options: -u 1001 | |
| steps: | |
| - name: Checkout Action | |
| uses: actions/checkout@v4 | |
| - name: Echo Debug | |
| run: | | |
| echo $PATH | |
| echo $LD_LIBRARY_PATH | |
| - name: Configure | |
| run: tests/test_automation/github-actions/ci/run_step.sh configure | |
| - name: Build | |
| run: tests/test_automation/github-actions/ci/run_step.sh build | |
| - name: Test | |
| run: tests/test_automation/github-actions/ci/run_step.sh test |