134 no trr file returned #290
Workflow file for this run
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| name: ci | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| jobs: | |
| tests: | |
| strategy: | |
| matrix: | |
| container: [py3.11.0] | |
| aiida: [2.4.0, 2.4.1, 2.4.2, 2.5.0] | |
| gmx: [2023.1=nompi_h76c6bb2_100, | |
| 2022.4=nompi_hca75aac_100] | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| container: | |
| image: harbor.stfc.ac.uk/biosimulation-cloud/aiida-testbase:${{ matrix.container }} | |
| name: container = ${{ matrix.container }}, aiida = ${{ matrix.aiida }}, gmx = ${{ matrix.gmx }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install conda packages | |
| shell: bash | |
| run: mamba install gromacs=${{ matrix.gmx }} aiida-core=${{ matrix.aiida }} aiida-core.services=${{ matrix.aiida }} -c conda-forge -yq | |
| - name: Initialise PostGRES DB | |
| shell: bash | |
| run: initdb -D /home/aiida/.aiida/aiida_db | |
| - name: Start PostGRES DB | |
| shell: bash | |
| run: pg_ctl -D /home/aiida/.aiida/aiida_db -l /home/aiida/.aiida/logfile start | |
| - name: Start RabbitMQ | |
| shell: bash | |
| run: rabbitmq-server -detached | |
| - name: Setup AiiDA profile | |
| shell: bash | |
| run: printf '%s\n' testing test@test.com testy tester testorg | verdi quicksetup | |
| - name: Start AiiDA Daemon set | |
| shell: bash | |
| run: verdi daemon start 2 | |
| - name: Check Daemons are running | |
| shell: bash | |
| run: verdi status | |
| - name: Install aiida-gromacs and its testing dependencies | |
| shell: bash | |
| run: pip install -e .[testing] | |
| - name: Run test suite | |
| shell: bash | |
| run: pytest --cov aiida_gromacs --cov-report term-missing --cov-append . | |
| - name: Report Coverage | |
| uses: coverallsapp/github-action@v2 | |
| docs: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.11 | |
| - name: Install python dependencies | |
| run: | | |
| pip install --upgrade pip | |
| pip install -e .[docs] | |
| - name: Build docs | |
| run: cd docs && make | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.11 | |
| - name: Install python dependencies | |
| run: | | |
| pip install --upgrade pip | |
| pip install -e .[pre-commit,docs,testing] | |
| - name: Run pre-commit | |
| run: | | |
| pre-commit install | |
| pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) |