Update with how pyscf works now (#53) #235
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| name: ubuntu | |
| on: [push] | |
| jobs: | |
| build-linux: | |
| runs-on: ubuntu-20.04 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| matrix: | |
| python-version: ["3.10"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| name: Check out repository | |
| - name: Setup Miniconda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-activate-base: true | |
| activate-environment: true | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install system dependencies | |
| run: | | |
| sudo apt-get -y install libhdf5-serial-dev | |
| sudo apt-get -y install libeigen3-dev | |
| sudo apt-get -y install lcov | |
| sudo apt-get -y install doxygen | |
| sudo apt-get -y install cmake | |
| - name: Build and test OpenCAP | |
| run: | | |
| cd opencap; mkdir build; | |
| cd build | |
| cmake -DCODE_COVERAGE=ON -DCMAKE_BUILD_TYPE=RelWithDebInfo .. | |
| make | |
| ctest --output-on-failure | |
| cd ../../ | |
| - name: Build and test PyOpenCAP | |
| run: | | |
| conda install -c psi4/label/dev psi4 | |
| pip install pytest | |
| pip install pytest-cov | |
| pip install h5py | |
| pip install numpy | |
| pip install pyscf | |
| pip install codecov | |
| pip install numgrid | |
| pip install pandas | |
| pip install . | |
| cd pyopencap | |
| pytest --cov=pyopencap --cov-report=xml | |
| cd .. | |
| - name: Upload reports | |
| run: | | |
| cd opencap/build | |
| lcov --directory . --capture --output-file coverage.info | |
| lcov --remove coverage.info '/usr/*' "${HOME}"'/.cache/*' --output-file coverage.info | |
| lcov --remove coverage.info '*eigen*' "${HOME}"'/.cache/*' --output-file coverage.info | |
| lcov --remove coverage.info '*_deps*' "${HOME}"'/.cache/*' --output-file coverage.info | |
| lcov --remove coverage.info '*tests*' "${HOME}"'/.cache/*' --output-file coverage.info | |
| lcov --list coverage.info | |
| bash <(curl -s https://codecov.io/bash) -f coverage.info || echo "Codecov did not collect coverage C++ reports" | |
| cd ../../pyopencap | |
| bash <(curl -s https://codecov.io/bash) -f coverage.xml || echo "Codecov did not collect coverage Python reports" |