Basic Usage¶

autojob has three main functionalities:

coordinator - Codeless workflow design
advance & next - Semi-automatic workflow management
harvest - Data aggregation

`coordinator`¶

coordinator is 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.

`advance` & `next`¶

advance & next are two subpackages dedicated to semi-automatic workflow management. These subpackages can be used to step forward in a workflow from the command-line (with advance.advance) or restart a calculation after modifying inputs (with next.relaxation).

`harvest`¶

The harvest.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 autojob.task.Task.to_directory().