added virtual orbitals to pspw..'EJB #11
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| # This is a basic workflow to help you get started with Actions | |
| name: CI | |
| # Controls when the action will run. | |
| on: | |
| # Triggers the workflow on push or pull request events but only for the master branch | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| branches: [ master ] | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| # This workflow contains a single job called "build" | |
| build: | |
| # The type of runner that the job will run on | |
| #runs-on: ubuntu-latest | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] | |
| mpi: [openmpi] | |
| include: | |
| - os: ubuntu-latest | |
| mpi: mpich | |
| install-mpi: sudo apt install -y mpich libmpich-dev | |
| - os: ubuntu-latest | |
| mpi: openmpi | |
| install-mpi: sudo apt install -y openmpi-bin libopenmpi-dev | |
| # - os: macos-latest | |
| # mpi: openmpi | |
| # install-mpi: brew update && brew upgrade && brew install gfortran && brew install openmpi | |
| # Steps represent a sequence of tasks that will be executed as part of the job | |
| steps: | |
| # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it | |
| - uses: actions/checkout@v2 | |
| # Runs a single command using the runners shell | |
| - name: Run a one-line script | |
| run: echo Hello, world! | |
| # Install openmpi | |
| - name: Install MPI | |
| run: ${{ matrix.install-mpi }} | |
| # Runs a configure | |
| - name: configure | |
| run: mkdir build && cd build && cmake ../Nwpw | |
| # Compiling the code | |
| - name: builder | |
| run: cmake --build build && ls | |
| # Runs a set of commands using the runners shell | |
| - name: Run the C2 QA | |
| run: | | |
| echo Running the C2 QA test. | |
| cd QA | |
| chmod +x ./runtest_github.bash | |
| OUTPUT1=$(./runtest_github.bash -n 1 C2) | |
| echo "$OUTPUT1" | |
| if [[ $OUTPUT1 == *"Verifying output: OK"* ]]; then | |
| echo "OK" | |
| else | |
| echo "Failed" | |
| cat ./testoutputs/C2.out | |
| exit 1 | |
| fi | |
| - name: Run the methane QA | |
| run: | | |
| echo Running the methane QA test. | |
| cd QA | |
| chmod +x ./runtest_github.bash | |
| OUTPUT1=$(./runtest_github.bash -n 1 methane) | |
| echo "$OUTPUT1" | |
| if [[ $OUTPUT1 == *"Verifying output: OK"* ]]; then | |
| echo "OK" | |
| else | |
| echo "Failed" | |
| cat ./testoutputs/methane.out | |
| exit 1 | |
| fi | |
| - name: Run the methyl doublet QA | |
| run: | | |
| echo Running the methyl doublet QA test. | |
| cd QA | |
| chmod +x ./runtest_github.bash | |
| OUTPUT1=$(./runtest_github.bash -n 1 methyl-doublet) | |
| echo "$OUTPUT1" | |
| if [[ $OUTPUT1 == *"Verifying output: OK"* ]]; then | |
| echo "OK" | |
| else | |
| echo "Failed" | |
| cat ./testoutputs/methyl-doublet.out | |
| exit 1 | |
| fi | |
| - name: Run the benzene QA | |
| run: | | |
| echo Running the benzene QA test. | |
| cd QA | |
| chmod +x ./runtest_github.bash | |
| OUTPUT1=$(./runtest_github.bash -n 2 benzene) | |
| echo "$OUTPUT1" | |
| if [[ $OUTPUT1 == *"Verifying output: OK"* ]]; then | |
| echo "OK" | |
| else | |
| echo "Failed" | |
| cat ./testoutputs/benzene.out | |
| exit 1 | |
| fi | |
| # - name: Run the DEMOs - multi-line script | |
| # run: | | |
| # echo Add other actions to build, | |
| # echo Running DEMO2/ericmd00.nw | |
| # cd DEMO2 && cat ericmd00.nw && ../build/pwdft ericmd00.nw | |
| # echo Running CuNanoDEMO/cunano00.nw | |
| # cd ../CuNanoDEMO && cat cunano00.nw && ../build/pwdft cunano00.nw |