MatEnsemble Documentation
MatEnsemble is a framework to build, orchestrate, and asynchronously manage extremely scalable adaptive-learning workflows, especially targeted for compute-intensive AI-driven high-throughput and ensemble-driven materials modeling simulations (e.g., atomistic modeling, Phase-Field, etc.) as efficiently as possible.
While it can in general run on your personal Mac/Linux workstation and orchestrate any python callable, shell commands with explicit resource and dependency-aware execution graphs from a single python workflow driver process, MatEnsemble shines with *user-defined autonomous strategic* execution of large batches of adaptively and hierarchically-scheduled tasks on HPC systems, often on Peta and Exascale computing facilities, e.g., Perlmutter, Frontier, Aurora etc.