enable crystallization in conda build #63
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| name: CI | |
| on: | |
| push: | |
| pull_request: | |
| jobs: | |
| conda: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-22.04 , macos-11] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install conda | |
| run: | | |
| curl -LO https://raw.githubusercontent.com/GiovanniBussi/conda-ci/master/conda-ci | |
| source ./conda-ci install | |
| source ./conda-ci install-conda-build | |
| - name: Build | |
| run: | | |
| export MAKEFLAGS=-j3 | |
| conda create --name build | |
| source activate build | |
| conda-build -c conda-forge plumed | |
| conda-build -c conda-forge gromacs | |
| - name: Deploy | |
| env: | |
| CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }} | |
| run: | | |
| source activate base # needed to have correct CONDA_PREFIX | |
| anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l ipi-demo $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force | |
| anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l ipi-demo $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force | |
| - name: Test | |
| run: | | |
| conda create --name plumed-masterclass | |
| source activate plumed-masterclass | |
| conda install -y -c conda-forge plumed py-plumed numpy pandas matplotlib notebook mdtraj mdanalysis git | |
| # check if python module is working | |
| python -c "import plumed; p=plumed.Plumed(); print(p)" | |
| # then replace with parallel gromacs and plumed | |
| conda install -y --strict-channel-priority -c plumed/label/ipi-demo -c conda-forge plumed | |
| conda install -y --strict-channel-priority -c plumed/label/ipi-demo -c conda-forge gromacs | |
| # check if python module is working | |
| python -c "import plumed; p=plumed.Plumed(); print(p)" | |
| cd test | |
| gmx_mpi mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000 | |
| cat colvar.dat | |
| mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat | |
| cat dir*/colvar*.dat |