run_psi4_test.yml

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()