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Workflows

A workflow defines the complete sequence of computational steps needed to calculate one or more properties of a material. Workflows encode the simulation logic — which software to run, with what parameters, and in what order — in a reusable, shareable format.

Key Concepts

A workflow is composed of hierarchical sub-components:

  1. Subworkflows — self-contained computational stages (e.g. SCF calculation, band structure extraction).
  2. Units — individual execution steps within a subworkflow (e.g. a single pw.x run, a Python script).

Each unit contains an input template that is rendered at runtime with the specific material and compute parameters for the job.

Workflow Sources

Workflows can be obtained in three ways:

  • Bank — pre-built, curated workflows maintained by the platform team, covering common calculations (band structure, DOS, relaxation, formation energy, ML training, etc.).
  • Account collection — user-created or bank-imported workflows stored in the account-owned collection.
  • Custom creation — workflows assembled from scratch using the Workflow Designer.

Components

The computational sub-components of workflows — subworkflows and units — are described in detail in this section.

Data

The Data section describes the structured data convention used to store workflows and their sub-components, with example JSON representations.

Templating

Templating automates the generation of simulation input files by combining workflow templates with material-specific parameters (lattice constants, atomic positions, k-points, etc.) at runtime.

Bank

The Workflows Bank is a curated collection of ready-to-use workflows. Bank workflows can be copied into an account and optionally modified before use.

Default

The default workflow is automatically assigned to new jobs. It is set at account creation and can be changed at any time.

User Interface

The Explorer provides an overview of all workflows in the account. The Viewer displays workflow details, and the Designer enables creation and editing.

Actions

Available actions include copying from the bank, creating, editing, deleting, and setting a default workflow.