Installing packages

1. Configure condarc to use the local HPC resource channel and conda-forge.

   Replace {{ environment-path }}/.condarc with:

   channel_priority: strict
   channels:
   - file:/{{ channel-path }}
   - conda-forge
   disallow:
   - openmpi
   - mpich
   - cuda-cudart-dev
   

   and keep any custom configuration options you would like.

   Note: The disallow section prevents you from accidentally installing MPI and GPU packages from conda-forge.

2. Install the packages:

   {{ package-manager }} install hoomd mpi4py
   

3. Load the module versions that match those used to build the package. For example:

   module load openmpi/X.Y.Z cuda/I.J.K
   

4. Execute Python scripts. Use your HPC resource scheduler to request compute nodes and use the resources's MPI launcher. For example:

   srun -n 8 python3 script.py
   

Tip: After initial installation and setup is complete, you can update packages to their latest versions with {{package-manager}} update --all.