Installing packages

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

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

    channel_priority: strict
    - file:/{{ channel-path }}
    - conda-forge
    - 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

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

Development of glotzerlab-software is led by the Glotzer Group at the University of Michigan.

Copyright © 2024 The Regents of the University of Michigan.