Multi replica simulations #359
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| name: build | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| branches: [ main ] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python 3.8 | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: 3.8 | |
| - name: Cache pip | |
| uses: actions/cache@v2 | |
| with: | |
| path: ~/.cache/pip | |
| key: ${{ runner.os }}-pip-${{ hashFiles('**/requirements.txt', '**/docs/buildDocs.sh') }} | |
| restore-keys: | | |
| ${{ runner.os }}-pip- | |
| ${{ runner.os }}- | |
| - name: Cache PLUMED | |
| uses: actions/cache@v2 | |
| with: | |
| path: | | |
| ~/opt | |
| ~/.ccache | |
| key: ccache-v2-${{ runner.os }}-${{ github.sha }} | |
| restore-keys: ccache-v2-${{ runner.os }}- | |
| - name: Install dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y python3-mpi4py python3-numpy python3-distutils | |
| sudo apt-get install -y libhdf5-openmpi-dev libfftw3-3 libfftw3-dev | |
| - name: Install python dependencies | |
| run: | | |
| python3 -m pip install --upgrade pip | |
| python3 -m pip install --upgrade wheel numpy mpi4py "cython<3" | |
| CC="mpicc" HDF5_MPI="ON" python3 -m pip install --no-binary=h5py h5py | |
| python3 -m pip install -r requirements.txt | |
| - name: Install PLUMED | |
| run: | | |
| mkdir -p $HOME/opt/ | |
| sudo apt-get install -y build-essential | |
| sudo apt-get install -y openmpi-bin libopenmpi-dev git | |
| sudo apt-get install gsl-bin libgsl0-dev libboost-serialization-dev | |
| sudo apt-get install -y ccache | |
| sudo ln -s ccache /usr/local/bin/mpic++ | |
| export PATH=/usr/lib/ccache:${PATH} | |
| git clone https://github.com/plumed/plumed2.git $HOME/plumed2 | |
| ccache -s | |
| CXX="mpic++" PYTHON_BIN=python3 .ci/install.plumed program_path=$HOME/plumed2 | |
| ccache -s | |
| - name: Install PLUMED python wrapper | |
| run: | | |
| current_path=$PWD | |
| cd $HOME/plumed2/python | |
| make pip | |
| python3 -m pip install . | |
| cd $current_path | |
| - name: Install package | |
| run: | | |
| python3 -m pip install . | |
| - name: Test with pytest | |
| run: | | |
| python3 -m pip install pytest pytest-cov pytest-mpi coverage | |
| export PLUMED_KERNEL=$HOME/opt/lib/libplumedKernel.so | |
| pytest --cov=./ | |
| chmod +x pytest-mpi | |
| ./pytest-mpi -c -ca -n 2 -ns -oo -s -lc -v | |
| - name: Coverage report and upload | |
| run: | | |
| coverage report | |
| coverage xml | |
| - name: Upload coverage to Codecov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} |