create reference.h5 on linux #7
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| # This uses actios: | |
| # checkout: https://github.com/actions/checkout | |
| # cache: https://github.com/actions/cache | |
| # codecov-action: https://github.com/codecov/codecov-action | |
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "*" | |
| pull_request: | |
| branches: | |
| - "*" | |
| # Nothing scheduled, just PRs and pushes | |
| # schedule: | |
| # - cron: "0 0 * * *" # Daily at midnight | |
| jobs: | |
| build: | |
| name: Build (${{ matrix.python-version }} | ${{ matrix.os }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ "ubuntu-latest" ] | |
| python-version: [ "3.8", "3.11" ] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Cache conda | |
| uses: actions/cache@v3 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('ci/environment-${{ matrix.python-version }}.yml') }} | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: test_env # Defined in ci/environment*.yml | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| use-mamba: true | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: ci/environment-${{ matrix.python-version }}.yml | |
| use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly! | |
| - name: Set up conda environment | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install -e . | |
| conda list | |
| - name: Update timestep in config | |
| uses: fjogeleit/yaml-update-action@main | |
| with: | |
| valueFile: 'config/config.yaml' | |
| propertyPath: 'defaults.DEF_TIMESTEP' | |
| value: 500 | |
| commitChange: false | |
| - name: Run chemcomp | |
| shell: bash -l {0} | |
| run: | | |
| chemcomp_main -c config/config.yaml | |
| - name: Compare with reference simulation | |
| shell: bash -l {0} | |
| run: | | |
| py.test |