tests #446
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| name: tests | |
| on: | |
| # uncoment the two line below to run the workflow for every even day of the month at 24:00h | |
| schedule: | |
| - cron: '0 0 */2 * *' | |
| push: | |
| branches: | |
| - main | |
| # uncomment below if the workflow must run for every push to a PR pointing to the main branch | |
| pull_request: | |
| branches: | |
| - main | |
| jobs: | |
| build: | |
| name: Build for (${{ matrix.python-version }}, ${{ matrix.os }}) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ['ubuntu-latest', 'macos-latest'] #, 'windows-latest'] | |
| python-version: ['3.11'] #['3.7', '3.8', '3.9', '3.10', '3.11', '3.12'] | |
| include: | |
| - os: ubuntu-latest | |
| CONDA_OS: linux-64 | |
| - os: macos-latest | |
| CONDA_OS: osx-64 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up conda environment with Python ${{ matrix.python-version }} | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniconda-version: "latest" | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: test | |
| auto-activate-base: false | |
| - name: Conda info | |
| shell: bash -l {0} | |
| run: | | |
| conda activate test | |
| conda info | |
| conda list | |
| conda config --show-sources | |
| conda config --show | |
| - name: Python info | |
| shell: bash -l {0} | |
| run: | | |
| conda activate test | |
| which python | |
| which pip | |
| python --version | |
| - name: Install qc2 | |
| shell: bash -l {0} | |
| run : | | |
| conda activate test | |
| python -m pip install .[dev,publishing,pennylane] | |
| - name: PSI4 install for tests | |
| shell: bash -l {0} | |
| run : | | |
| conda activate test | |
| conda install psi4 -c conda-forge/label/libint_dev -c conda-forge # these conda channels my change in the future | |
| - name: PSI4 info | |
| shell: bash -l {0} | |
| run : | | |
| conda activate test | |
| which psi4 | |
| psi4 --version | |
| python -c "import psi4" | |
| #- name: Install Cmake and compilers for ROSE and DIRAC installation | |
| # shell: bash -l {0} | |
| # run: | | |
| # conda activate test | |
| # conda install -c anaconda cmake | |
| # conda install conda-forge::blas | |
| # conda install conda-forge::lapack | |
| # if [[ ${{ matrix.os }} == 'macos-latest' ]]; then | |
| # conda install -c conda-forge gfortran clang clangxx | |
| # else | |
| # conda install -c conda-forge gfortran gcc gxx | |
| # fi | |
| #- name: install HDF5 libraries | |
| # shell: bash -l {0} | |
| # run: | | |
| # conda activate test | |
| # conda install -c anaconda hdf5 | |
| #- name: ROSE install for tests | |
| # shell: bash -l {0} | |
| # run: | | |
| # conda activate test | |
| # git clone https://gitlab.com/quantum_rose/rose.git | |
| # cd rose | |
| # if [[ ${{ matrix.os }} == 'macos-latest' ]]; then | |
| # cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX -DBLAS_LIBRARIES=$CONDA_PREFIX/lib/libblas.dylib -DLAPACK_LIBRARIES=$CONDA_PREFIX/lib/liblapack.dylib | |
| # else | |
| # cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX -DBLAS_LIBRARIES=$CONDA_PREFIX/lib/libblas.so -DLAPACK_LIBRARIES=$CONDA_PREFIX/lib/liblapack.so | |
| # fi | |
| # cmake --build build | |
| # cmake --install build | |
| # echo `pwd`/bin >> $GITHUB_PATH | |
| # pip install ./ase_rose | |
| # cd .. | |
| #- name: DIRAC install for tests | |
| # shell: bash -l {0} | |
| # run: | | |
| # conda activate test | |
| # git clone --depth 1 --recursive https://gitlab.com/dirac/dirac.git | |
| # cd dirac | |
| # if [[ ${{ matrix.os }} == 'macos-latest' ]]; then | |
| # ./setup --prefix=$CONDA_PREFIX --blas=$CONDA_PREFIX/lib/libblas.dylib --lapack=$CONDA_PREFIX/lib/liblapack.dylib --pcmsolver=OFF --exatensor=OFF | |
| # else | |
| # ./setup --prefix=$CONDA_PREFIX --blas=$CONDA_PREFIX/lib/libblas.so --lapack=$CONDA_PREFIX/lib/liblapack.so --pcmsolver=OFF --exatensor=OFF | |
| # cd build | |
| # make -j | |
| # make install | |
| # echo `pwd`/bin >> $GITHUB_PATH | |
| # cd .. | |
| - name: Run unit tests | |
| shell: bash -l {0} | |
| run : | | |
| python -m pytest --cov --cov-report=xml | |
| - name: Upload results to Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| - name: Verify that we can build the package | |
| shell: bash -l {0} | |
| run: | | |
| conda activate test | |
| python setup.py sdist bdist_wheel |