Tutorial

In developing runner, we use certain terms to describe the runner:

1. Database: The ASE database that stores individual atomistic simulation data, and further data used to define the run, as rows in the database.

2. Runner: A stateless spooling utility that reads from the database, and manages atomistic simulation workflows using a workflow manager.

3. RunnerData: The data attached to each row of database that instructs the runner on how to handle the row calculation.

4. Relay: A recorder to record the computational graph, needed to perform a workflow. It eases setting up complex workflows, with their runnerdata, and their submission and data collection.

Examples

• Cu-CO bond length
• Cu-CO bond length with Relay