SecondQuantizedMolecule: FCIDUMP file support for input/output #341
Workflow file for this run
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| name: psi4 test | |
| on: [pull_request] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: anaconda-client-env | |
| - run: conda info | |
| - run: conda list | |
| - run: conda config --show | |
| - name: Install psi4 ${{ matrix.python-version }} | |
| shell: bash -el {0} | |
| run: | | |
| conda install psi4 python=${{ matrix.python-version }} -c conda-forge/label/libint_dev -c conda-forge | |
| conda init | |
| if: always() | |
| - name: Install pip, wheel, pytest, jupyter, openbabel, rdkit, openmm | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install wheel | |
| pip install pytest | |
| pip install pytest-cov | |
| pip install rdkit | |
| pip install openbabel-wheel | |
| conda install -c conda-forge openmm | |
| - name: Install qulacs | |
| run: | | |
| pip install qulacs | |
| if: always() | |
| - name: tangelo install | |
| run: | | |
| python -m pip install . | |
| if: always() | |
| - name: tangelo psi4 integral tests | |
| run: | | |
| cd tangelo/toolboxes/molecular_computation/tests | |
| pytest --doctest-modules --junitxml=junit/psi4-test-results_${{ matrix.python-version }}.xml test_psi4.py | |
| if: always() | |
| - name: tangelo psi4 classical tests | |
| run: | | |
| cd tangelo/algorithms/classical/tests | |
| pytest --doctest-modules --junitxml=junit/psi4-classical-test-results_${{ matrix.python-version }}.xml | |
| if: always() | |
| - name: Upload psi4 test results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: tangelo-psi4-test-results | |
| path: tangelo/toolboxes/molecular_computation/tests/junit/psi4-test-results_${{ matrix.python-version }}.xml | |
| - name: Upload classical psi4 test results | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| name: tangelo-classical-psi4-test-results | |
| path: tangelo/algorithms/classical/tests/junit/psi4-classical-test-results_${{ matrix.python-version }}.xml | |
| - name: Download all workflow run artifacts | |
| uses: actions/download-artifact@v3 | |
| if: always() |