pyiron

Research data management related extension

A module for publishing workflow recipies, their instances and related assets, including but not limited to their semantic annotation and generated data.

Up-scale python functions for high-performance computing (HPC)

your premier tool for workflow recipes

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Interfaces for atomistic simulation codes and workflows

Dataclasses for the pyiron workflow framework

build, analyse and visualise atomistic structures for materials science

Core components of the pyiron integrated development environment (IDE) for computational materials science

Parser for LAMMPS input and output files.

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib

Parser for the Vienna Ab initio Simulation Package (VASP)

PyFileIndex - pythonic file system index

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

Run a subprocess or python function in a separate conda environment.

No description provided.

Tutorial at DPG 2026

A template to generate a new pyiron module.

Short, dependency-free pieces of code that are useful for pyiron (and python in general)

Pickle-like storage for python objects with browsing, version control, and partial loading

pyiron - an integrated development environment (IDE) for computational materials science.

A fully automated approach to determine the melting temperature of crystalline materials

Provide type hinting and interpreters for scientific context on node inputs and outputs

A workflow management system for Python that leverages a graph-based system - including a visual scripting GUI - to develop and execute workflows.

Graph-and-node based workflows

Elaston is a simple and lightweight module for linear elasticity calculations.

Latest environment on cmti/cmmg

GitHub templates

react xyflow for pyiron

Architecture decision records for the pyiron organization