Migrate to new MP API, fix failing examples #48
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| # Runs the complete test suite incl. many external dependencies (like Openbabel) | |
| name: Tests | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| branches: [master] | |
| permissions: | |
| contents: read | |
| jobs: | |
| test: | |
| defaults: | |
| run: | |
| shell: bash -l {0} # enables conda/mamba env activation by reading bash profile | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.11"] | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| MP_API_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| PMG_VASP_PSP_DIR: "${{ github.workspace }}/psp" | |
| MPLBACKEND: Agg # non-interactive backend for matplotlib | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v4 | |
| - name: Set up micromamba | |
| uses: mamba-org/setup-micromamba@main | |
| with: | |
| environment-name: matgenb | |
| condarc: | | |
| channels: | |
| - conda-forge | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| enumlib | |
| packmol | |
| bader | |
| openbabel | |
| openff-toolkit | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v4 | |
| with: | |
| version: "latest" | |
| - name: Install dependencies | |
| run: | | |
| micromamba run -n matgenb uv pip install --upgrade -r requirements-ci.txt | |
| - name: Run pytest | |
| run: | | |
| micromamba run -n matgenb pytest --ignore-glob=*notest.ipynb --nbmake notebooks/ |