Tutorial Y

Workflows

A job is an individual unit of computing.

A worflow is a series of jobs that must be performed to recieve a desired output. These are also called pipelines. In order to be truly high-throughput we need automated workflows.

There are many workflow management tools available. Aiida, Joblib, AFlow, ASE etc.

These are used to build automated databases, such as the Materials Project, OQMD, Materials Cloud, Jarvis etc.

JobFlow is the successor to Fireworks, which is what was used to build the Materials Project.

Workflows are executed by Workflow Engines. Workflow libraries are available that encode the process of the workflows.

Pymatgen is a transformation, processing or preparation tool. Custodian is an error correction in realtime tool.

Jobs are defiined using decorators.