An adaptive and highly asynchronous ensemble simulation workflow manager MatEnsemble (https://github.com/Q-CAD/MatEnsemble) built jointly on top of the hierarchical graph based scheduler FLUX and concurrent-futures infrastructure of python
Project description
MatEnsemble
MatEnsemble is a Python library for high-throughput workflows on HPC systems. You define a directed acyclic graph (DAG) of chores—Python callables or executable commands—and MatEnsemble submits work through Flux, tracks completions, adapts scheduling to free CPUs and GPUs, and writes structured logs and per-chore output directories.
Installation
If you are trying to use MatEnsemble on the Frontier, Pathfinder or Perlmutter super computers then you can quickly install MatEnsemble with our install script:
curl -fsSL https://raw.githubusercontent.com/FredDude2004/MatEnsemble/refs/heads/main/install.sh | bash
For more general installation see our documentation
Related
- Flux documentation
- Flux Python guide
- Slurm documentation (common front-end to batch allocations)
- LAMMPS manual (often used alongside ensemble MD workflows)
License
BSD 3-Clause. See LICENSE.
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