ROM calculations of Pinned H2O with 3 DOF #100
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| name: CI | |
| on: | |
| workflow_dispatch: {} | |
| pull_request: | |
| types: [opened, labeled, synchronize] | |
| branches: | |
| - 'ROMFPMD' | |
| # push: | |
| # branches: | |
| # - release | |
| jobs: | |
| docker-image: | |
| uses: ./.github/workflows/docker_image.yml | |
| build: | |
| runs-on: ubuntu-latest | |
| needs: [docker-image] | |
| container: | |
| image: ghcr.io/llnl/mgmol/mgmol_env:latest | |
| options: --user 1001 --privileged | |
| volumes: | |
| - /mnt:/mnt | |
| steps: | |
| - name: Cancel previous runs | |
| uses: styfle/[email protected] | |
| with: | |
| access_token: ${{ github.token }} | |
| # - name: Set Swap Space | |
| # uses: pierotofy/set-swap-space@master | |
| # with: | |
| # swap-size-gb: 10 | |
| - name: Check out mgmol | |
| uses: actions/checkout@v1 | |
| with: | |
| submodules: 'true' | |
| - name: cmake | |
| run: | | |
| mkdir ${GITHUB_WORKSPACE}/build | |
| cd ${GITHUB_WORKSPACE}/build | |
| cmake .. -DCMAKE_CXX_COMPILER=mpic++ -DCMAKE_Fortran_COMPILER=mpif90 -DMPIEXEC_PREFLAGS="--oversubscribe" -DUSE_LIBROM=On -DLIBROM_PATH=/env/dependencies/libROM | |
| - name: make | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/build && make -j 4 | |
| - name: test | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/build && ctest --no-compress-output -V -T Test -I 1,20,1 | |
| - name: test ROM Poisson operator | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson | |
| ln -s ${GITHUB_WORKSPACE}/build/src/mgmol-rom . | |
| ln -s ${GITHUB_WORKSPACE}/potentials/* . | |
| mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.poisson.cfg -i carbyne.in | |
| - name: test ROM ion density evaluation | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson | |
| mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.ion.cfg -i carbyne.in | |
| # code-style: | |
| # runs-on: ubuntu-latest | |
| # needs: [docker-image] | |
| # container: | |
| # image: ghcr.io/llnl/mgmol/mgmol_env:latest | |
| # options: --user 1001 --privileged | |
| # volumes: | |
| # - /mnt:/mnt | |
| # steps: | |
| # - name: Cancel previous runs | |
| # uses: styfle/[email protected] | |
| # with: | |
| # access_token: ${{ github.token }} | |
| # - name: Check out mgmol | |
| # uses: actions/checkout@v1 | |
| # with: | |
| # submodules: 'true' | |
| # - name: cmake | |
| # run: | | |
| # mkdir build | |
| # cd build | |
| # cmake .. -DCMAKE_CXX_COMPILER=mpic++ -DCMAKE_Fortran_COMPILER=mpif90 -DMGMOL_WITH_CLANG_FORMAT=ON | |
| # - name: make | |
| # run: | | |
| # cd build && make format | |