SecondQuantizedMolecule: FCIDUMP file support for input/output #1167
Workflow file for this run
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| name: Continuous Integration | |
| on: [pull_request] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install pip, wheel, pytest, jupyter, pyqsp | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install wheel | |
| pip install pytest | |
| pip install pytest-cov | |
| pip install jupyter | |
| pip install pyqsp | |
| - name: Install pycodestyle | |
| run: | | |
| python -m pip install pycodestyle | |
| - name: pycodestyle tests | |
| run: | | |
| cd dev_tools | |
| pytest --doctest-modules --junitxml=junit/pycodestyle-test-results.xml test_conformance.py | |
| if: always() | |
| - name: Install backends except qsharp/qdk | |
| run: | | |
| pip install qiskit qiskit-aer | |
| pip install qulacs | |
| pip install amazon-braket-sdk | |
| pip install cirq | |
| pip install projectq | |
| pip install pennylane | |
| pip install stim | |
| if: always() | |
| - name: Install Microsoft qsharp/qdk | |
| run: | | |
| wget https://packages.microsoft.com/config/ubuntu/20.04/packages-microsoft-prod.deb -O packages-microsoft-prod.deb | |
| sudo dpkg -i packages-microsoft-prod.deb | |
| rm packages-microsoft-prod.deb | |
| sudo apt-get update; sudo apt-get install -y apt-transport-https && sudo apt-get update | |
| sudo apt-get install -y dotnet-sdk-5.0 | |
| dotnet tool install -g Microsoft.Quantum.IQSharp | |
| $(which dotnet-iqsharp) install --user | |
| pip install qsharp | |
| if: always() | |
| - name: tangelo install | |
| run: | | |
| python -m pip install . | |
| if: always() | |
| - name: tangelo no_pyscf tests | |
| run: | | |
| cd tangelo/toolboxes/molecular_computation/tests | |
| pytest --doctest-modules --junitxml=junit/nopyscf-test-results_${{ matrix.python-version }}.xml test_nopyscf.py | |
| if: always() | |
| - name: Install pyscf | |
| run: | | |
| python -m pip install pyscf | |
| if: always() | |
| - name: Install rdkit, openbabel-wheel | |
| run: | | |
| python -m pip install rdkit | |
| python -m pip install openbabel-wheel | |
| if: always() | |
| - name: tangelo tests | |
| run: | | |
| cd tangelo | |
| pytest --doctest-modules --junitxml=junit/tangelo-test-results_${{ matrix.python-version }}.xml --cov=. --cov-report=xml --cov-report=html | |
| if: always() | |
| - name: Upload nopyscf test results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: tangelo-no-pyscf-test-results | |
| path: tangelo/toolboxes/molecular_computation/tests/junit/nopyscf-test-results_${{ matrix.python-version }}.xml | |
| - name: Upload pytest test results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: tangelo-test-results | |
| path: tangelo/junit/tangelo-test-results_${{ matrix.python-version }}.xml | |
| - name: Upload pytest html results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: tangelo-tests-coverage_${{ matrix.python-version }} | |
| path: tangelo/htmlcov | |
| if: always() | |
| - name: Download all workflow run artifacts | |
| uses: actions/download-artifact@v3 | |
| if: always() |