NonConvergingErrorHandler document AMIX maybe ineffective in helping SCF convergence
#246
Workflow file for this run
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| name: Testing | |
| on: | |
| push: | |
| branches: [master] | |
| paths-ignore: [docs/**] | |
| pull_request: | |
| branches: [master] | |
| paths-ignore: [docs/**] | |
| workflow_dispatch: | |
| # make this workflow reusable by release.yml | |
| workflow_call: | |
| jobs: | |
| build: | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, windows-latest, macos-14] | |
| # not testing on 3.9 because tests use glob("*", root_dir=TEST_FILES) | |
| # and root_dir only added in 3.10 | |
| python-version: ["3.10", "3.12"] | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: pyproject.toml | |
| - name: Install uv | |
| run: pip install uv | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: qchem | |
| - name: Install OpenBabel | |
| run: conda install -c conda-forge openbabel | |
| - name: Install dependencies | |
| run: uv pip install -e '.[dev]' --system | |
| - name: pytest | |
| env: | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| MPLBACKEND: Agg | |
| run: pytest --cov=custodian --color=yes tests | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/codecov-action@v4 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} |