Very simple example, will run 1000 tasks
A little more advanced, it shows how to run python code using conda from Nextflow using Slurm scheduler.
A little more advanced, it shows how to run python code using conda from Nextflow using Slurm scheduler on GPU nodes.
This will show how to run python code from Example 2 using Apptainer/Singularity Container on CPU nodes.
This will show how to run python code from Example 3 using Apptainer/Singularity Container on GPU nodes. It uses the same container from Example 4.
This will show how to run neofetch from Apptainer/Singularity Container on GPU nodes.
This example will show how to run MD simulations using GROMACS container using Apptainer/Singularity Container on GPU nodes. Inspired by https://pawseysc.github.io/singularity-containers/33-gpu-gromacs/index.html
This example will show how to run MD simulations using GROMACS container using Apptainer/Singularity Container on GPU nodes, a more optimized version. Inspired by https://pawseysc.github.io/singularity-containers/33-gpu-gromacs/index.html
TODO need to optimize nextflow.config and mdrun
This example will show how to run blastp using Apptainer/Singularity Container on CPU nodes. Inspired by https://pawseysc.github.io/singularity-containers/13-bio-example-host/index.html
This example will show how to run Amber on CPU nodes (minimization, heating, equilibration) and GPU nodes(Production MD). Inspired by https://computecanada.github.io/molmodsim-amber-md-lesson/ and https://ringo.ams.stonybrook.edu/index.php/AMBER_Tutorials