DMET with unrestricted HF as a solver #340
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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() |