readme complete #31
Workflow file for this run
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| name: Test | |
| on: [push] | |
| jobs: | |
| test_main: | |
| # strategy: | |
| # matrix: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: calculate cache key for the compilation | |
| id: get-key | |
| run: | | |
| git clone --bare https://github.com/plumed/plumed2.git | |
| stable=$(cd plumed2.git ; git branch --list 'v2.*' --sort='version:refname'| sed "s/^ *//" | grep '^v2\.[0-9]*$' | tail -n 1) | |
| echo "key=$(cd plumed2.git ; git rev-parse "$stable")" >> $GITHUB_OUTPUT | |
| - uses: actions/cache@v4 | |
| with: | |
| path: ~/.ccache | |
| key: ccache-${{ runner.os }}-stable-${{ steps.get-key.outputs.key }} | |
| restore-keys: ccache-${{ runner.os }}-stable | |
| - name: Set paths | |
| run: | | |
| echo "$HOME/opt/bin" >> $GITHUB_PATH | |
| echo "CPATH=$HOME/opt/include:$HOME/opt/libtorch/include/torch/csrc/api/include/:$HOME/opt/libtorch/include/:$HOME/opt/libtorch/include/torch:$CPATH" >> $GITHUB_ENV | |
| echo "INCLUDE=$HOME/opt/include:$HOME/opt/libtorch/include/torch/csrc/api/include/:$HOME/opt/libtorch/include/:$HOME/opt/libtorch/include/torch:$INCLUDE" >> $GITHUB_ENV | |
| echo "LIBRARY_PATH=$HOME/opt/lib:$HOME/opt/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV | |
| echo "LD_LIBRARY_PATH=$HOME/opt/lib:$HOME/opt/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV | |
| echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV | |
| # needed to avoid MPI warning | |
| echo "OMPI_MCA_btl=^openib" >> $GITHUB_ENV | |
| - name: Install dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install mpi-default-bin mpi-default-dev | |
| sudo apt install libfftw3-dev gsl-bin libgsl0-dev libboost-serialization-dev | |
| sudo apt install ccache | |
| ccache -p | |
| ccache -s | |
| mkdir -p ~/.ccache/ccache | |
| - name: Install plumed | |
| uses: Iximiel/install-plumed@main | |
| with: | |
| modules: "reset" | |
| dependency_path: "${{ github.workspace }}/_data" | |
| CC: "ccache mpicc" | |
| CXX: "ccache mpic++" | |
| id: plumed | |
| - name: run plumed | |
| run: | | |
| echo "plumed path:${{ steps.plumed.outputs.plumed_prefix }}" | |
| ls ${{ steps.plumed.outputs.plumed_prefix }}/bin | |
| head ${{ steps.plumed.outputs.dependency_file }} | |
| plumed info --version | |
| test_conf_fail: | |
| # strategy: | |
| # matrix: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: install plumed | |
| continue-on-error: true | |
| uses: Iximiel/install-plumed@main | |
| with: | |
| modules: "reset" | |
| CXX: "not a valid compiler" | |
| id: plumed | |
| - name: check if a failure occured | |
| run: | | |
| if [[ ${{ steps.plumed.outcome }} == 'failure' ]]; then echo "Plumed installation failed as expected"; exit 0; else echo "Plumed installation did not failed as expected"; exit 1; fi | |
| test_stable: | |
| # strategy: | |
| # matrix: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: calculate cache key for the compilation | |
| id: get-key | |
| run: | | |
| git clone --bare https://github.com/plumed/plumed2.git | |
| stable=$(cd plumed2.git ; git branch --list 'v2.*' --sort='version:refname'| sed "s/^ *//" | grep '^v2\.[0-9]*$' | tail -n 1) | |
| echo "key=$(cd plumed2.git ; git rev-parse "$stable")" >> $GITHUB_OUTPUT | |
| - uses: actions/cache@v4 | |
| with: | |
| path: ~/.ccache | |
| key: ccache-${{ runner.os }}-stable-${{ steps.get-key.outputs.key }} | |
| restore-keys: ccache-${{ runner.os }}-stable | |
| - name: Set paths | |
| run: | | |
| echo "$HOME/opt/bin" >> $GITHUB_PATH | |
| echo "CPATH=$HOME/opt/include:$HOME/opt/libtorch/include/torch/csrc/api/include/:$HOME/opt/libtorch/include/:$HOME/opt/libtorch/include/torch:$CPATH" >> $GITHUB_ENV | |
| echo "INCLUDE=$HOME/opt/include:$HOME/opt/libtorch/include/torch/csrc/api/include/:$HOME/opt/libtorch/include/:$HOME/opt/libtorch/include/torch:$INCLUDE" >> $GITHUB_ENV | |
| echo "LIBRARY_PATH=$HOME/opt/lib:$HOME/opt/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV | |
| echo "LD_LIBRARY_PATH=$HOME/opt/lib:$HOME/opt/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV | |
| echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV | |
| # needed to avoid MPI warning | |
| echo "OMPI_MCA_btl=^openib" >> $GITHUB_ENV | |
| - name: Install dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install mpi-default-bin mpi-default-dev | |
| sudo apt install libfftw3-dev gsl-bin libgsl0-dev libboost-serialization-dev | |
| sudo apt install ccache | |
| ccache -p | |
| ccache -s | |
| mkdir -p ~/.ccache/ccache | |
| - name: Install plumed | |
| uses: Iximiel/install-plumed@v1 | |
| with: | |
| modules: "reset" | |
| dependency_path: "${{ github.workspace }}/_data" | |
| CC: "ccache mpicc" | |
| CXX: "ccache mpic++" | |
| id: plumed | |
| - name: run plumed | |
| run: | | |
| echo "plumed path:${{ steps.plumed.outputs.plumed_prefix }}" | |
| ls ${{ steps.plumed.outputs.plumed_prefix }}/bin | |
| head ${{ steps.plumed.outputs.dependency_file }} | |
| plumed info --version |