NEB hessian_reset keyword has been deleted #620
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| name: Full Suite End-to-end test | |
| 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 | |
| path: qcarchive | |
| ################################################# | |
| # QCFractal Server | |
| ################################################# | |
| - name: Configure conda for the QCFractal server | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| activate-environment: qcarchive-server | |
| environment-file: qcarchive/qcarchivetesting/conda-envs/fulltest_server.yaml | |
| auto-activate-base: false | |
| - name: Install QCFractal | |
| shell: bash -l {0} | |
| run: | | |
| pip install --no-deps -e ./qcarchive/qcportal -e ./qcarchive/qcfractalcompute -e ./qcarchive/qcfractal | |
| - name: Conda info for the QCFractal server | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Start the QCFractal server | |
| shell: bash -l {0} | |
| run: | | |
| mkdir server; cd server | |
| cp ../qcarchive/qcarchivetesting/qcarchivetesting/config_files/gha_fractal_server.yaml ./ | |
| qcfractal-server --config=gha_fractal_server.yaml init-db | |
| qcfractal-server --config=gha_fractal_server.yaml start & | |
| ################################################# | |
| # QCFractalCompute worker | |
| ################################################# | |
| - name: Configure conda for QCFractalCompute worker | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| activate-environment: qcarchive-worker | |
| environment-file: qcarchive/qcarchivetesting/conda-envs/fulltest_worker.yaml | |
| auto-activate-base: false | |
| - name: Install QCFractalCompute | |
| shell: bash -l {0} | |
| run: | | |
| pip install --no-deps -e ./qcarchive/qcportal -e ./qcarchive/qcfractalcompute | |
| - name: Conda info for the QCFractalCompute worker | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| - name: Start the QCFractalCompute worker | |
| shell: bash -l {0} | |
| run: | | |
| mkdir compute; cd compute | |
| cp ../qcarchive/qcarchivetesting/qcarchivetesting/config_files/gha_fractal_compute.yaml ./ | |
| qcfractal-compute-manager --config=gha_fractal_compute.yaml & | |
| ################################################# | |
| # QCPortal client | |
| ################################################# | |
| - name: Configure conda for the QCPortal client | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| activate-environment: qcarchive-qcportal | |
| environment-file: qcarchive/qcarchivetesting/conda-envs/fulltest_qcportal.yaml | |
| auto-activate-base: false | |
| - name: Install QCPortal | |
| shell: bash -l {0} | |
| run: | | |
| pip install --no-deps -e ./qcarchive/qcportal | |
| pip install pytest | |
| - name: Conda info for the QCPortal client | |
| shell: bash -l {0} | |
| run: | | |
| conda info | |
| conda list | |
| ################################################# | |
| # Run tests | |
| ################################################# | |
| - name: Run Tests | |
| shell: bash -l {0} | |
| run: | | |
| python3 -m venv testing_env | |
| source testing_env/bin/activate | |
| pip install --upgrade pip | |
| cd qcarchive | |
| pip install -e ./qcportal -e ./qcfractalcompute -e ./qcfractal -e ./qcarchivetesting | |
| pytest --log-level=DEBUG --fractal-uri="http://127.0.0.1:7900" qcarchivetesting | |
| - name: Stop server & worker | |
| shell: bash -l {0} | |
| run: | | |
| killall qcfractal-compute-manager | |
| killall qcfractal-server |