Overview

pyiron_core is a graph‑based workflow engine for materials‑science simulations. It combines a programmatic API with a visual scripting GUI, supporting Jupyter notebooks, hash‑based result caching, and a pre‑built library of domain‑specific nodes.

Key Features

• Hybrid workflow creation – mix code‑based and visual‑scripting approaches.
• Jupyter‑native – create, inspect, and run nodes directly in notebooks.
• Boilerplate‑free – turn a regular Python function into a graph node with a single decorator.
• Hash‑based caching – identical sub‑graphs reuse cached results for fast iteration.
• Inclusive node library – ready‑made nodes for atomistics, electrochemistry, databases, and more.

Short video tutorial

Quick Demo

The documentation below expands on installation, usage, and development.