add analytical RHF gradient and modify orca interface #4
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| name: Test | |
| on: | |
| push: | |
| branches: | |
| - 'master' | |
| permissions: | |
| contents: write | |
| env: | |
| BUILD_TYPE: Release | |
| jobs: | |
| test_linux_x86-64: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install Packages | |
| run: sudo apt install -y libboost-dev libeigen3-dev | |
| - name: Build Libint | |
| run: ./script/libint.sh | |
| - name: Configure Acorn | |
| run: cmake -B build -DBUILD_TESTING=ON -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -DCMAKE_CXX_COMPILER=g++ | |
| - name: Generate the Header Only Library | |
| run: ./script/headeronly.sh > bin/acorn.h | |
| - name: Build Acorn | |
| run: | | |
| export CPLUS_INCLUDE_PATH="$PWD/libint/install/include:$CPLUS_INCLUDE_PATH" | |
| export LIBRARY_PATH="$PWD/libint/install/lib:$LIBRARY_PATH" | |
| cmake --build build --parallel 2 | |
| - name: Run Tests | |
| working-directory: build | |
| run: ctest --verbose |