Setting up a test on multiple python versions #234
Workflow file for this run
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| #this is setting up a new "test workflow" following the one we use for the plumed-testcenter | |
| setup-plumed: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: calculate cache key for the compilation | |
| id: get-key | |
| env: | |
| GH_TOKEN: ${{ github.token }} | |
| run: | | |
| mastersha=$(gh api repos/plumed/plumed2/branches --paginate --jq '.[] | select( .name | match("^master$")) | .commit.sha') | |
| echo "key=$mastersha" >> $GITHUB_OUTPUT | |
| - uses: actions/cache@v4 | |
| with: | |
| path: | | |
| ~/.ccache | |
| ~/opt | |
| key: ccache-${{ runner.os }}-master-${{ steps.get-key.outputs.key }} | |
| restore-keys: ccache-${{ runner.os }}-master | |
| - 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" >> $GITHUB_ENV | |
| #we need to checkout to access .ci/install.libtorch | |
| # - uses: actions/checkout@v4 | |
| # with: | |
| # persist-credentials: false | |
| - name: Install dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install mpi-default-bin mpi-default-dev | |
| sudo apt install libfftw3-dev gsl-bin libgsl0-dev libboost-serialization-dev | |
| sudo apt install ccache | |
| ccache -p | |
| ccache -s | |
| mkdir -p ~/.ccache/ccache | |
| - name: Install plumed | |
| uses: plumed/install-plumed@v1 | |
| with: | |
| CC: "ccache mpicc" | |
| CXX: "ccache mpic++" | |
| version: master | |
| extra_options: --enable-modules=all --enable-boost_serialization --enable-fftw --enable-libtorch LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH --disable-basic-warnings | |
| - name: prepare plumed tar | |
| run: | | |
| cd $HOME | |
| tar cf plumed-master.tar opt/ | |
| - name: Upload artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: plumed-master | |
| path: ~/plumed-master.tar | |
| retention-days: 1 | |
| build-and-test: | |
| needs: setup-plumed | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| # as now the various plumed support sites use 3.9 and 3.8 (and with 3.10 starts to fail...) | |
| python-version: ["3.8", "3.9"] #, "3.10", "3.11", "3.12"] | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| persist-credentials: false | |
| - name: Install plumed dependencies | |
| run: | | |
| sudo apt update | |
| sudo apt install mpi-default-bin mpi-default-dev | |
| sudo apt install libfftw3-dev gsl-bin libgsl0-dev libboost-serialization-dev | |
| - name: Set paths | |
| run: | | |
| echo "$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: Download artifacts with plumed | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: plumed-master | |
| path: ~ | |
| - name: Unpacking the artifacts | |
| run: | | |
| cd $HOME | |
| tar xf ${GITHUB_WORKSPACE}/plumed-master.tar | |
| - name: Confirming that plumed can execute | |
| run: | | |
| plumed info --root | |
| cat $(plumed info --root)/json/syntax.json | jq '.["ENDPLUMED"]' | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: 'pip' | |
| cache-dependency-path: setup.py | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install tox | |
| - name: Run tests | |
| run: | | |
| python -m tox | |
| - name: Upload Coverage to Codecov | |
| uses: codecov/codecov-action@v2 |