Add example for running Skala directly in Fortran #171
Workflow file for this run
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| name: Tests | |
| on: | |
| push: | |
| branches: [ main, dev ] | |
| pull_request: | |
| branches: [ main, dev ] | |
| permissions: | |
| contents: read | |
| jobs: | |
| pre-commit: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-cpu.yml | |
| environment-name: skala | |
| cache-environment: true | |
| cache-downloads: true | |
| - name: Install package in development mode | |
| run: | | |
| pip install -e . --no-deps | |
| shell: micromamba-shell {0} | |
| - name: Run pre-commit hooks | |
| run: | | |
| pre-commit install | |
| pre-commit run --all-files | |
| shell: micromamba-shell {0} | |
| test: | |
| runs-on: ubuntu-latest | |
| needs: | |
| - pre-commit | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12", "3.13"] | |
| pyscf-version: ["2.9", "2.11"] | |
| exclude: # Skip PySCF 2.11 on Python 3.12 because of multithreading crash when calling getints2c | |
| - python-version: "3.12" | |
| pyscf-version: "2.11" | |
| name: "Python=${{ matrix.python-version }} & PySCF=${{ matrix.pyscf-version }}" | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-cpu.yml | |
| environment-name: skala | |
| cache-environment: true | |
| cache-downloads: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pyscf=${{ matrix.pyscf-version }} | |
| - name: Install package in development mode | |
| run: | | |
| pip install -e . --no-deps | |
| shell: micromamba-shell {0} | |
| - name: Run tests with coverage | |
| run: >- | |
| pytest | |
| -v | |
| --doctest-modules | |
| --cov=skala --cov-report=xml --cov-report=term-missing --cov-report=html | |
| --durations=50 --durations-min=1.0 | |
| --pyargs skala | |
| tests/ | |
| shell: micromamba-shell {0} |