pyiron

pyiron - Complex Workflows made easy

From rapid prototyping to high-performance computing in material science

Website 🌐	Documentation 📚	Workshops 🧑‍🏫	Questions 💬	Publications 📝
pyiron.org	pyiron.readthedocs.io	workshop.pyiron.org	pyiron/FAQs	Using pyiron

This project is supported by German and European digitalization initiatives in the field of materials science:

Material Digital	NFDI Matwerk	MaterialsCommons

The pyiron developers closely collaborate with workflow standardization initiatives and the Python scientific computing community to establish Python functions as workflow nodes:

Python Workflow Definition	Workflows.community	NumFocus

Stable pyiron Version 🏔️

The stable pyiron version is developed based on the generic job object class to handle the execution and storage of atomistic calculations and their post-processing.

Repository	Description	Documentation	Conda Package
pyiron	A meta package which seamlessly loads all installed pyiron plugins. Still it is recommended to install `pyiron_atomistics` directly rather than `pyiron`.	📚	📦
pyiron_atomistics	An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP. It is compatible to the atomistic simulation environment and extends its functionality.	📚	📦
pyiron_base	A package containing the core components e.g. the job management, data storage and resource management. With the `@job` decorator every Python function can be converted into a pyiron job object.	📚	📦
pyiron_potentialfit	Fit machine learning interatomic potentials using pyiron.		📦

Next Generation pyiron 🚀

Based on the experience with the stable pyiron version and the success of the standalone packages, the pyiron framework continues to innovate in the field of workflows for materials science.

Repository	Description	Documentation	Conda Package
pyiron_core	pyiron_core is a workflow management system for Python that leverages a graph-based system -- including a visual scripting GUI -- to develop and execute workflows.	📚
pyiron_workflow	Graph-and-node based workflows	📚	📦
pyironFlow	React xyflow based visual programming interface for pyiron_workflow	📚	📦

Standalone Packages 🚚

To increase the maintainability of the pyiron project, there is a continuous release of spin-off packages which are used inside pyiron, but which can also be used as stand-alone packages:

Repository	Description	Documentation	Conda Package
atomistics	Interfaces for atomistic simulation codes and workflows	📚	📦
bagofholding	Pickle-like storage for python objects with browsing, version control, and partial loading .	📚	📦
conda_subprocess	Run a subprocess or python function in a separate conda environment.	📚	📦
executorlib	Up-scale python functions for high-performance computing (HPC)	📚	📦
flowrep	Your premier tool for workflow recipes.	📚	📦
interfacemethod	Determine the melting temperature of crystalline materials	📚	📦
lammpsparser	Parser for LAMMPS input and output files.	📚	📦
pothenon	Find dependency of python functions		📦
pyfileindex	Pythonic file system index	📚	📦
pyiron_snippets	Short, dependency-free pieces of code that are useful for pyiron (and python in general)	📚	📦
pylammpsmpi	Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook.	📚	📦
pysqa	Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.	📚	📦
semantikon	Provide type hinting and interpreters for scientific context on node inputs and outputs.		📦
sphinx_parser	Parser for the S/PHI/nX DFT simulation code.		📦
structuretoolkit	Build, analyse and visualise atomistic structures for materials science.	📚	📦
vaspparser	Parser for the Vienna Ab initio Simulation Package (VASP).	📚	📦