8. Glossary

Computer

Defines a computational resource, on which calculations can be run. It is loaded with a Transport and Scheduler plugin.

Code

Defines a program that can be run on a Computer. It is a special subclass of Data node that can be used as input to a CalcJob.

CalcJob

A special type of Process that is used to define the running of a Code, the inputs required, the outputs generated, and the possible exit states.

Data

A node that contains data, stored in the database. It is a subclass of Node that can be linked as an input or output to a ProcessNode.

Node

The fundamental entity of AiiDA Provenance. It is a container for data, which can be stored, and can be linked to other nodes. Nodes are subclassed into Data and ProcessNode.

Profile

A collection of settings for a single AiiDA project. It includes configuration for connecting to data storage instances, which will record the provenance of your calculations.

Provenance

The history of how data is created. AiiDA records the provenance of all data, and can use this to reconstruct the history of a calculation.

Scheduler

A plugin that defines how AiiDA interfaces with a Computer’s job scheduling software.

Process

A task that can be run on a Computer. When run, it will create a ProcessNode that records the provenance of the process.

ProcessNode

A node that represents a Process in the provenance graph. It is a subclass of Node and can be linked to input and output Data nodes.

Transport

A plugin that defines how AiiDA pulls and pushes data from a Computer.

User

Defines the creator of a piece of data. All Node objects have a user associated with them.

Workflow

A special type of Process that defines one or more tasks to be run in sequence, the inputs required, the outputs generated, and the possible exit states. Each task can itself submit one or more CalcJob or Workflow.