Change the format of the forces written in extXYZ output #221
Workflow file for this run
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| name: Makefile CI | |
| on: | |
| push: | |
| branches: [ "develop" ] | |
| pull_request: | |
| branches: [ "develop" ] | |
| jobs: | |
| build: | |
| name: ${{matrix.fc}} -- ${{matrix.os}} -- ${{matrix.np}} processes -- ${{matrix.threads}} threads | |
| runs-on: ${{matrix.os}} | |
| env: | |
| FC: ${{matrix.fc}} | |
| F77: mpif77 | |
| OMP_NUM_THREADS: ${{matrix.threads}} | |
| OPENBLAS_NUM_THREADS: 1 | |
| OMP_STACKSIZE: 100M | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: | |
| # We could add ubuntu-latest but until 2024 it will be the same as 22.04 | |
| - ubuntu-22.04 | |
| fc: | |
| # TODO: We could also build with `intel-oneapi-compiler-fortran`, it is available | |
| # for installation from Intel through their apt repository. | |
| - mpifort | |
| np: | |
| - 1 | |
| - 2 | |
| threads: | |
| - 1 | |
| - 2 | |
| # TODO: Could be worth testing on `mpich` in addition to `openmpi-bin`. Both are | |
| # available in apt | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: '0' | |
| - name: Install Dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install openmpi-bin libopenmpi-dev libfftw3-dev libblas3 liblapack3 libscalapack-openmpi-dev libxc-dev | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.10' | |
| - name: Install python utilities | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install pytest | |
| pip install numpy | |
| - name: Check compiler version | |
| run: ${{matrix.fc}} --version | |
| - name: Build | |
| working-directory: ${{github.workspace}}/src | |
| run: | | |
| make -j ${{matrix.np}} SYSTEM=gha | |
| - name: Run test 001 | |
| working-directory: ${{github.workspace}}/testsuite/test_001_bulk_Si_1proc_Diag | |
| run: | | |
| mpirun -np ${{matrix.np}} ../../bin/Conquest | |
| cat Conquest_out | |
| - name: Run test 002 | |
| working-directory: ${{github.workspace}}/testsuite/test_002_bulk_Si_1proc_OrderN | |
| run: | | |
| mpirun -np ${{matrix.np}} ../../bin/Conquest | |
| cat Conquest_out | |
| - name: Run test 003 | |
| working-directory: ${{github.workspace}}/testsuite/test_003_bulk_BTO_polarisation | |
| run: | | |
| mpirun -np ${{matrix.np}} ../../bin/Conquest | |
| cat Conquest_out | |
| - name: Check test results | |
| working-directory: ${{github.workspace}}/testsuite | |
| run: pytest test_check_output.py |