add Kr pseudo #3
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| name: Run Test Suite with gcc/gfortran (sequential) | |
| on: | |
| push: | |
| branches: [ "master" ] | |
| pull_request: | |
| branches: [ "master" ] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - run: echo "The job was automatically triggered by a ${{ github.event_name }} event." | |
| - run: echo "This job is now running on a ${{ runner.os }} server hosted by GitHub!" | |
| - run: echo "The name of your branch is ${{ github.ref }} and your repository is ${{ github.repository }}." | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Install dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y gcc g++ gfortran cmake libblas-dev liblapack-dev libxc-dev | |
| gfortran --version | |
| - name: List files in the repository | |
| run: | | |
| ls ${{ github.workspace }} | |
| - name: Download and build libcint library | |
| run: | | |
| wget https://github.com/sunqm/libcint/archive/refs/tags/v6.1.2.tar.gz | |
| tar -xzvf v6.1.2.tar.gz | |
| cd libcint-6.1.2/ | |
| mkdir build && cd build | |
| cmake -DWITH_RANGE_COULOMB=1 -DBUILD_SHARED_LIBS=0 -DPYPZPX=1 .. | |
| make | |
| - name: Make | |
| run: | | |
| echo "LIBCINT=../libcint-6.1.2/build/libcint.a" > my_machine.arch | |
| echo "CPPFLAGS=-cpp" >> my_machine.arch | |
| echo "FCFLAGS=-cpp -O1 -fcheck=all" >> my_machine.arch | |
| make -j 4 | |
| - name: Run the test suite | |
| run: | | |
| make test | |