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Rename label to tutorials-2024
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Luthaf committed Oct 14, 2024
1 parent 9afcf3c commit 49bcc45
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -31,21 +31,21 @@ 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
python -c "import plumed; p=plumed.Plumed(); print(p)"
# 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
Expand All @@ -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

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