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Subworkflow

We define a Subworkflow as a set of distinct units (elementary calculations) combined together in a flowchart (algorithm), in order to extract one or more properties. A subworkflow must be specific to a particular simulation engine application, model and method.

Model

A Model is an entity that contains scientifically valuable information about the approximations used for a simulation. Models are the object of a separate discussion.

Method

A model may have multiple numerical Methods, or computational implementations, which are described in detail here. A method is implemented inside a simulation engine (or application), and a single simulation engine can also use one or more methods.

Simulation Engine

A Simulation Engine is an implementation of a simulation algorithm in software. The engines available on our platform are reviewed in this section of the documentation.

Subworkflow Add-ons

There are certain types of (sub)workflows that are commonly used in practice. We have support for their quick addition, as explained for the following two cases.

Convergence

This option converges a certain property with respect to the input parameters (Example: k-point convergence of total energy).

Optimization

This second option optimizes the material's structure, typically with respect to the total energy, in order to find the most stable equilibrium configuration of the crystal structure (Example: geometry optimization/structural relaxation).