Adding check for the raw calculation to see if lammps has exited with an error #167
Workflow file for this run
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3.3.0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4.5.0 | |
| with: | |
| python-version: "3.8" | |
| - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version. | |
| run: pip install "virtualenv>20" | |
| - name: Install Tox | |
| run: pip install tox | |
| - name: Run pre-commit in Tox | |
| run: tox -e pre-commit | |
| tests: | |
| timeout-minutes: 30 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - python-version: "3.8" | |
| lammps-version: "2020.03.03" | |
| - python-version: "3.8" | |
| lammps-version: "2020.12.24" | |
| - python-version: "3.9" | |
| lammps-version: "2020.12.24" | |
| - python-version: "3.9" | |
| lammps-version: "2020.03.03" | |
| - python-version: "3.10" | |
| lammps-version: "2021.09.29" | |
| runs-on: ubuntu-latest | |
| services: | |
| postgres: | |
| image: postgres:12 | |
| env: | |
| POSTGRES_DB: test_lammps | |
| POSTGRES_PASSWORD: "" | |
| POSTGRES_HOST_AUTH_METHOD: trust | |
| options: >- | |
| --health-cmd pg_isready | |
| --health-interval 10s | |
| --health-timeout 5s | |
| --health-retries 5 | |
| ports: | |
| - 5432:5432 | |
| rabbitmq: | |
| image: rabbitmq:latest | |
| ports: | |
| - 5672:5672 | |
| steps: | |
| - uses: actions/checkout@v3.3.0 | |
| - name: Setup conda | |
| uses: s-weigand/setup-conda@v1.1.1 | |
| with: | |
| # update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| conda-channels: conda-forge | |
| - name: install lammps | |
| run: conda install -y lammps==${{ matrix.lammps-version }} | |
| - name: Install `jpeg` package | |
| if: matrix.lammps-version == '2021.09.29' | |
| run: conda install -c conda-forge jpeg | |
| - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version. | |
| run: pip install "virtualenv>20" | |
| - name: Install Tox | |
| run: pip install tox | |
| - name: Run pytest | |
| run: | | |
| tox -e ${{ matrix.python-version }}-aiida_lammps -- tests/ --cov=./aiida_lammps --cov-append --cov-report=xml --cov-report=term-missing | |
| - name: Upload to Codecov | |
| if: matrix.python-version == 3.8 | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| name: pytests-lammps | |
| flags: pytests | |
| fail_ci_if_error: true |