From rapid prototyping to high performance computing in material science

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. Two primary packages are available:

Repository	Description	Coverage	Documentation	Conda Package
pyiron_atomistics	An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.		📚	📦
pyiron_base	A package for the core components e.g. the job management, data storage and resource management.		📚	📦

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	Coverage	Documentation	Conda Package
atomistics	Interfaces for atomistic simulation codes and workflows		📚	📦
conda_subprocess	Run a subprocess or python function in a separate conda environment.			📦
executorlib	Scale serial and MPI-parallel python functions over hundreds of compute nodes all from within a jupyter notebook or serial python process.		📚	📦
pyfileindex	Pythonic file system index			📦
pyiron_ontology	Leveraging ontologies for dynamic typing and guided workflow design		📚	📦
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.		📚	📦
structuretoolkit	Build, analyse and visualise atomistic structures for materials science.			📦

Beyond the application to atomistic simulation as part of the pyiron_atomistics package, the workflow manager pyiron_base is not limited to atomistic simulation. So the team of pyiron developers in collaboration with MaterialDigital and NFDI Matwerk developed a series of pyiron extensions for different application in materials science.

Repository	Description	Coverage	Documentation	Conda Package
pyiron	A meta package which seamlessly loads all the pyiron plugins installed on a given system.			📦
pyiron_contrib	A package to collect contributions from the community and/or bleeding edge developments.		📚	📦
pyiron_dpd	Automated Defect Phase Diagrams and Workflow Prototypes.
pyiron_electrochemistry	Workflows and analysis tools for computational electrochemistry using pyiron.
pyiron_experimental	Post processing workflows for experimental applications.			📦
pyiron_gpl	A package for all interfaces which require a GPL license (default for pyiron is BSD).			📦
pyiron_gui	Extended graphical user interface (GUI) for the stable pyiron version			📦
pyiron_potentialfit	Fit machine learning interatomic potentials using pyiron.			📦

Based on the experience with the stable pyiron version and the success of the stand-alone packages, the pyiron framework continues to innovate in the field of workflows for materials science. At the current stage pyiron_workflow is planned to be the future replacement of pyiron_base towards a more functional approach to workflows:

Repository	Description	Coverage	Documentation	Conda Package
ironflow	Prototype of a graphical user interface for pyiron (not under active development)			📦
pyiron_workflow	Graph-and-node based workflows		📚	📦

In addition to the pyiron software packages in this organisation, there are a couple of repositories to automate the maintainence of the pyiron project:

Example publication demonstrating how pyiron accelerates research and covers the whole simulation life cycle up to the publication of the results: