mlip_arena/tasks/README.md

Task

In the language of Prefect workflow manager, we define a task as one operation on one input structure that generates result for one sample. For example, Structure optimization (OPT) initiates one structure optimization on one structure and return the relaxed structure.

It is possible to chain multiple subtasks into a single, complex task. For example, Equation of states (EOS) first performs one full relaxed OPT task and parallelizes/serializes multiple constrained OPT tasks in one call, and returns the equation of state and bulk modulus of the structure.

There are some general tasks that can be reused:

• Structure optimization (OPT)
• Molecular dynamics (MD)
• Equation of states (EOS)

Flow

Flow is meant to be used to parallize multiple tasks and be orchestrated for production at scale on high-throughput cluster.