E type 2DM is successfully created from S type DM #579
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: rel-CASPT2-CI-test | |
| on: | |
| push: | |
| paths: | |
| # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133 | |
| # Run CI when only source code, build configuration, test files or files related to CI are modified. | |
| - "**.f90" | |
| - "**.F90" | |
| - "**.cmake" | |
| - "**/CMakeLists.txt" | |
| - "**.py" | |
| - ".github/workflows/**" | |
| pull_request: | |
| branches: | |
| - "main" | |
| paths: | |
| # Ref : https://mzqvis6akmakplpmcjx3.hatenablog.com/entry/2021/02/07/134133 | |
| # Run CI when only source code, build configuration, test files or files related to CI are modified. | |
| - "**.f90" | |
| - "**.F90" | |
| - "**.cmake" | |
| - "**/CMakeLists.txt" | |
| - "**.py" | |
| - ".github/workflows/**" | |
| # Ref : https://github.com/pytest-dev/pytest/issues/7443#issue-650484842 | |
| env: | |
| PYTEST_ADDOPTS: "--color=yes" | |
| defaults: | |
| run: | |
| shell: bash | |
| jobs: | |
| test-linux-mpiifort: | |
| timeout-minutes: 60 # Max execution time (min) | |
| runs-on: ubuntu-latest | |
| env: | |
| KEYVERSION: v1 # If you don't want to cache (intel fortran), you should change KEYVERSION. | |
| FC: mpiifort # MPI-Intel-Fortran | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: cache install | |
| id: cache-install | |
| uses: actions/cache@v3 | |
| with: | |
| path: | | |
| /opt/intel/oneapi | |
| key: ${{ runner.os }}-install-${{ env.KEYVERSION }} | |
| - name: Setup Intel fortran (apt) | |
| if: steps.cache-install.outputs.cache-hit != 'true' | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | |
| sudo apt-get update | |
| - name: Install Intel Fortran compiler | |
| if: steps.cache-install.outputs.cache-hit != 'true' | |
| run: | | |
| sudo apt-get install intel-oneapi-compiler-fortran intel-oneapi-openmp intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl | |
| - name: Set Intel oneAPI environments | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| - name: Install python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.9" | |
| architecture: "x64" | |
| - name: Install pytest for unit test | |
| run: python -m pip install pytest | |
| - name: Build source code (parallel) | |
| run: | | |
| cmake -DMPI=on -DOPENMP=on -B build | |
| cmake --build build -j2 --clean-first | |
| - name: Run unittest(parallel, run slowonly tests, pull_request) | |
| if: ${{ github.event_name == 'pull_request' }} | |
| run: | | |
| pytest --slowonly --parallel=2 | |
| - name: Run unittest(parallel, run normal and slow tests, push to other than main branch) | |
| if: ${{ github.ref_name != 'main' && github.event_name == 'push' }} | |
| run: | | |
| pytest --parallel=2 | |
| - name: Run unittest(parallel, run all tests, push to main branch) | |
| if: ${{ github.ref_name == 'main' && github.event_name == 'push' }} | |
| run: | | |
| pytest --all --parallel=2 | |
| test-linux-gfortran: | |
| timeout-minutes: 60 # Max execution time (min) | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| gfortran-version: [9] # If you want to build multiple version, you can add version number at this line. | |
| env: | |
| KEYVERSION: v1 # If you don't want to cache (intel fortran), you should change KEYVERSION. | |
| FC: gfortran | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: cache install (MKL) | |
| id: cache-install | |
| uses: actions/cache@v3 | |
| with: | |
| path: | | |
| /opt/intel/oneapi | |
| key: ${{ runner.os }}-install-${{ matrix.gcc-version }}-${{ env.KEYVERSION }} | |
| - name: Setup MKL | |
| if: steps.cache-install.outputs.cache-hit != 'true' | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | |
| sudo apt-get update | |
| - name: Install MKL | |
| if: steps.cache-install.outputs.cache-hit != 'true' | |
| run: | | |
| sudo apt-get install intel-oneapi-mkl | |
| - name: Set Intel oneAPI environments | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| - name: Install gfortran (apt) | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install gfortran-${{ matrix.gfortran-version }} | |
| - name: Install python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.9" | |
| architecture: "x64" | |
| - name: Install pytest for unit test | |
| run: python -m pip install pytest | |
| - name: Build source code | |
| run: | | |
| cmake -DOPENMP=on -B build | |
| cmake --build build --clean-first | |
| - name: Run unittest(serial, run slowonly tests, pull_request) | |
| if: ${{ github.event_name == 'pull_request' }} | |
| run: | | |
| pytest --slowonly | |
| - name: Run unittest(serial, run normal and slow tests, push to other than main branch) | |
| if: ${{ github.ref_name != 'main' && github.event_name == 'push' }} | |
| run: | | |
| pytest | |
| - name: Run unittest(serial, run all tests, push to main branch) | |
| if: ${{ github.ref_name == 'main' && github.event_name == 'push' }} | |
| run: | | |
| pytest --all |