diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e3248b4..c990422 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -31,12 +31,12 @@ jobs: 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 cecam-2023 $CONDA_PREFIX/conda-bld/*/lammps*.tar.bz2 --force - anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force - anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/lammps*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force - name: Test run: | - conda create --name plumed-masterclass + 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 @@ -44,8 +44,8 @@ jobs: # first install serial gromacs conda install -y --strict-channel-priority -c plumed/label/masterclass -c conda-forge gromacs # then replace with parallel gromacs and plumed - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge gromacs + conda install -y --strict-channel-priority -c plumed/label/tutorials-2024 -c conda-forge plumed + conda install -y --strict-channel-priority -c plumed/label/tutorials-2024 -c conda-forge gromacs # check if python module is working python -c "import plumed; p=plumed.Plumed(); print(p)" cd test @@ -55,7 +55,7 @@ jobs: cat dir*/colvar*.dat # install lammps cd - - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed lammps + conda install -y --strict-channel-priority -c plumed/label/tutorial-2024 -c conda-forge plumed lammps cd test-lammps mpiexec lmp -in start.lmp cat COLVAR