plumed2/.github/workflows/pythonWF.yml at master · plumed/plumed2 · GitHub

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name: python tests

on:
  workflow_call:

env:
# on CI, better dump stack trace in case there is an error
  PLUMED_STACK_TRACE: yes
# use two threads for openMP tests
  PLUMED_NUM_THREADS: 2
# these are used to build required packages
  CC: gcc
  CXX: g++

jobs:
  linux-build-plumed:
    runs-on: ubuntu-22.04
    steps:
    - uses: actions/checkout@v6
    - uses: actions/cache@v5
      with:
        path: ~/.ccache
        key: ccache-python-linux-${{ github.sha }}
        restore-keys: ccache-python-linux-
    - name: setup the CI environment
      uses: ./.github/actions/linux-setup
      with:
        ccache: true

    - name: Build PLUMED
      run: |
        ccache -s -M 100M
        ./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all $PLUMED_CONFIG --prefix=$HOME/opt
        make -j 4
        make install
        # check for global symbols, see https://github.com/plumed/plumed2/issues/549
        make nmcheck
        ccache -s -M 100M
    - name: prepare the plumedArtifact
      run: |
        cd $HOME
        tar cf plumed.tar opt/

    - name: Upload the Plumed artifact
      uses: actions/upload-artifact@v6
      with:
        name: plumed-python-linux
        path: ~/plumed.tar
        retention-days: 1

  linux-test-python:
    needs:
    - linux-build-plumed
    runs-on: ubuntu-22.04
    strategy:
      fail-fast: false
      matrix:
        pyversion: [ "3.9", "3.10", "3.11", "3.12", "3.13" ]
    steps:
      #still checking out to install the plumed package and pycv
    - uses: actions/checkout@v6
    - name: Set up Python
      uses: actions/setup-python@v6
      with:
        python-version: ${{ matrix.pyversion }}
        pip-install: pytest -r ./python/requirements_run.txt

    - name: setup the CI environment
      uses: ./.github/actions/linux-setup
      with:
        export-kernel: true

    - name: Download artifacts
      uses: actions/download-artifact@v7
      with:
        path: ~/
        name: plumed-python-linux

    - name: Install plumed
      run: |
          cd $HOME
          tar xf ~/plumed.tar

    - name: Install the python pacakge
      working-directory: ./python
      run: |
         make PLUMED_VERSION
         pip install .
    - name: Run python tests
      working-directory: ./python
      run: |
         pytest -v
    - name: Compile and test pycv
      working-directory: ./plugins/pycv/
      run: |
            ln -s $(realpath ../../regtest/scripts) ./regtest/scripts
            make check