Features¶

autojob has three main functionalities:

coordinator - Codeless workflow design

harvest - Data aggregation

next - Semi-automatic workflow management

`coordinator`¶

autojob.coordinator subpackage contains a codeless interface for computational chemistry workflow design, management, and parallelization. With coordinator, you can design workflows, parametrize tasks, use custom templates, and dump task inputs to dedicated directories.

`harvest`¶

The autojob.harvest subpackage provides utilities for collecting the results of completed tasks into structured data model that is suitable for database storage. All harvested results are collected in task.Task objects which can be dumped into JSON-able dictionaries with Task.to_directory().

`next`¶

The autojob.next subpackage can be used for semi-automatic workflow management. The autojob.next.advance and autojob.next.restart modules can be used to step forward in a workflow from the command-line or restart a calculation after modifying inputs.