NEB hessian_reset keyword has been deleted #619
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| name: Full Snowflake End-to-end tests | |
| on: | |
| push: | |
| branches: | |
| - main | |
| - next | |
| paths-ignore: | |
| - 'docs/**' | |
| pull_request: | |
| branches: | |
| - main | |
| - next | |
| paths-ignore: | |
| - 'docs/**' | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.8", "3.9", "3.10", "3.11"] | |
| steps: | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Clone the QCArchive repository | |
| uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Configure conda for the snowflake | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| activate-environment: qcarchive-snowflake | |
| environment-file: qcarchivetesting/conda-envs/fulltest_snowflake.yaml | |
| auto-activate-base: false | |
| - name: Conda info | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Install All QCArchive packages | |
| shell: bash -l {0} | |
| run: | | |
| pip install --no-deps -e ./qcportal -e ./qcfractalcompute -e ./qcfractal -e ./qcarchivetesting | |
| - name: Run Tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest --log-level=DEBUG --fractal-uri="snowflake" qcarchivetesting |