https://github.com/glotzerlab/software

Conda recipes for Glotzer Lab software on HPC resources
https://github.com/glotzerlab/software

Last synced: 10 months ago
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Conda recipes for Glotzer Lab software on HPC resources

• Host: GitHub
• URL: https://github.com/glotzerlab/software
• Owner: glotzerlab
• License: other
• Created: 2018-09-12T17:59:34.000Z (over 7 years ago)
• Default Branch: trunk
• Last Pushed: 2025-08-01T13:48:45.000Z (10 months ago)
• Last Synced: 2025-08-01T15:43:28.392Z (10 months ago)
• Language: Shell
• Homepage: https://glotzerlab.engin.umich.edu/
• Size: 2.42 MB
• Stars: 11
• Watchers: 7
• Forks: 6
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Codeowners: .github/CODEOWNERS

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README

          
# Glotzerlab software

**glotzerlab-software** deploys software developed by the [Glotzer group] at the

[University of Michigan] to HPC resources via conda packages. Use

**glotzerlab-software** to install an MPI and GPU enabled build of HOOMD-blue

and related packages on a *HPC resource*.

Use the standard conda-forge provided HOOMD-blue (`mamba install hoomd` with

no special configuration) for serial execution on individual workstations.

[Glotzer group]: http://glotzerlab.engin.umich.edu

[University of Michigan]: https://www.umich.edu

## Resources

* [Documentation](https://glotzerlab-software.readthedocs.io/):

  Tutorial, usage information, and list of supported HPC resources.

* [glotzerlab-software discussion board](https://github.com/glotzerlab/software/discussions):

  Ask the **glotzerlab-software** user community for help.

* [HOOMD-blue](https://glotzerlab.engin.umich.edu/hoomd-blue/): The general-purpose particle

  simulation toolkit that **glotzerlab-software** packages.

## Quick start

1. Install [miniforge](https://github.com/conda-forge/miniforge).

2. Replace `$HOME/miniforge3/.condarc` with:

       channel_priority: strict

       channels:

         - file://path/to/conda/channel

         - conda-forge

       disallow:

       - openmpi

       - mpich

       - cuda-cudart-dev

3. Install HOOMD-blue:

       mamba install hoomd

4. Load prerequisite modules. For example:

       module load openmpi cuda

5. Execute Python scripts with MPI and GPU support. For example:

       srun -n 8 python3 script.py

You can confirm that the correct package was installed with `mamba list hoomd`. The full package

build will contain the cluster name and a `gpu` or `cpu` suffix. For example:

    # Name      Version   Build                          Channel

    hoomd       X.Y.Z     cluster_gpu_py311h1b32822_0    file://path/to/conda/channel

## Contributing

Contributions are welcomed via [pull requests]. Please report bugs and suggest feature

enhancements via the [issue tracker]. See `ARCHITECTURE.md` for information on how the

repository is structured, including how to modify the containers.

[pull requests]: https://github.com/glotzerlab/software/pulls

[issue tracker]: https://github.com/glotzerlab/software/issues