Fixed bug in dealing with mda syntax #222
Workflow file for this run
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it | |
| - uses: actions/checkout@v2 | |
| - uses: actions/cache@v2 | |
| with: | |
| path: | | |
| ~/opt | |
| ~/.ccache | |
| key: ccache-${{ runner.os }}-${{ github.sha }} | |
| restore-keys: ccache-${{ runner.os }}- | |
| - name: Set up Python 3.8 | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: 3.8 | |
| - 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" >> $GITHUB_ENV | |
| - name: Install plumed | |
| run: | | |
| sudo apt update | |
| sudo apt install mpi-default-bin mpi-default-dev | |
| sudo apt install libfftw3-dev gsl-bin libgsl0-dev libboost-serialization-dev | |
| sudo apt install ccache | |
| sudo apt-get update | |
| pip install PyYAML pytz | |
| git clone --bare https://github.com/plumed/plumed2.git | |
| sudo ln -s ccache /usr/local/bin/mpic++ | |
| export PATH=/usr/lib/ccache:${PATH} | |
| ccache -s | |
| # .ci/install.libtorch | |
| # version=master or version=f123f12f3 to select a specific version | |
| # pick newest release branch (alphabetic, will fail at v2.10) | |
| # CXX="mpic++" .ci/install.plumed version="$(cd plumed2.git ; git branch | sed "s/^ *//" | grep '^v2\.[0-9]$' | tail -n 1)" repo=$PWD/plumed2.git | |
| # GB: in addition, we install master version as plumed_master | |
| CXX="mpic++" .ci/install.plumed version=master repo=$PWD/plumed2.git | |
| ccache -s | |
| - name: Copy json syntax to directory to upload | |
| run: | | |
| mkdir json | |
| cp /home/runner/opt/lib/plumed/json/syntax.json json | |
| - name: Put json file so it can be downloaded | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: json-syntax | |
| path: json | |
| - name: Install PlumedToHTML | |
| # And install the package | |
| run: python setup.py install | |
| - name: Run tests | |
| run: | | |
| pip install tox | |
| tox | |
| - name: Upload Coverage to Codecov | |
| uses: codecov/codecov-action@v2 |