Initial atomic spin only set for spin polarised calculations #419
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: Makefile CI | |
| on: | |
| push: | |
| branches: [ "develop" ] | |
| pull_request: | |
| branches: [ "develop" ] | |
| # Manual dispatch for including all multiply kernels in matrix. | |
| # We don't want this to run on every commit, but it's useful | |
| # to be able to launch it manually | |
| workflow_dispatch: | |
| inputs: | |
| multiply_kernel_test: | |
| description: 'test all multiply kernels, instead of default only' | |
| required: false | |
| default: false | |
| jobs: | |
| build: | |
| name: ${{matrix.fc}} -- ${{matrix.os}} -- ${{matrix.multiply_kernel}} multiply kernel -- ${{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 | |
| multiply_kernel: | |
| - default | |
| - gemm | |
| - ompDoii | |
| - ompDoik | |
| - ompDoji | |
| - ompDojk | |
| - ompGemm | |
| - ompGemm_m | |
| # As a work-around, copy the multiply_kernel_test variable to the matrix and | |
| # exclude non-default multiply kernels when it's false | |
| # https://github.com/orgs/community/discussions/26253#discussioncomment-3250989 | |
| test_all_multiply_kernels: | |
| - ${{github.event.inputs.multiply_kernel_test}} | |
| exclude: | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: gemm | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: ompDoii | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: ompDoik | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: ompDoji | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: ompDojk | |
| - test_all_multiply_kernels: false | |
| multiply_kernel: ompGemm | |
| steps: | |
| - uses: actions/checkout@v4 | |
| 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@v5 | |
| 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 ${{matrix.np}} SYSTEM=gha MULT_KERN=${{matrix.multiply_kernel}} | |
| - 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 |