Repositories list

• atomistics-with-executorlib

  Public
  Demonstrate the coupling of atomistics and executorlib.

  Jupyter Notebook

  •0•0•0•0•Updated Jan 8, 2026Jan 8, 2026

• executorlib-export-python-workflow-definition

  Public
  Export workflows from executorlib to the Python Workflow Definition

  Jupyter Notebook

  •0•0•0•0•Updated Jan 1, 2026Jan 1, 2026

• quantum_espresso_pyiron_base_v1

  Public archive
  Demonstrate how to calculate the bulk modulus with quantum espresso using the pyiron_base workflow framework.

  Jupyter Notebook

  •0•0•0•1•Updated Dec 13, 2025Dec 13, 2025

• quantum_espresso_pyiron_base_v2

  Public

  pyiron-dev/quantum_espresso_pyiron_base_v2’s past year of commit activity
  Quantum ESPRESSO interface for pyiron_base

  Jupyter Notebook

  •0•0•0•0•Updated Dec 13, 2025Dec 13, 2025

• calculate-elastic-constants

  Public
  Calculate elastic constants with pyiron and LAMMPS

  Jupyter Notebook

  •0•0•0•0•Updated Dec 13, 2025Dec 13, 2025

• hackathon

  Public
  IPAM Hackathon

  0•0•0•0•Updated Nov 14, 2025Nov 14, 2025

• lammps_convergence

  Public
  Demonstrate different LAMMPS interfaces in the pyiron project

  Jupyter Notebook

  •0•0•0•0•Updated Nov 7, 2025Nov 7, 2025

• pyiron_base_job_flux

  Public

  pyiron-dev/pyiron_base_job_flux’s past year of commit activity
  Demonstrate how to use the job decorator in pyiron_base in combination with the flux framework job

  Jupyter Notebook

  •0•0•0•0•Updated Nov 5, 2025Nov 5, 2025

• pipefunc-executorlib

  Public
  Use pipefunc in combination with executorlib

  Jupyter Notebook

  •0•0•0•0•Updated May 27, 2025May 27, 2025

• NFDI4Ing_pyiron_base

  Public archive
  Implement NFDI4Ing workflows with pyiron_base - work in progress

  Jupyter Notebook

  •0•0•0•0•Updated Apr 2, 2025Apr 2, 2025

• executorlib-emcee

  Public
  Use executorlib to run emcee in parallel

  Jupyter Notebook

  •0•0•0•0•Updated Apr 2, 2025Apr 2, 2025

• executorlib-omp4py

  Public
  Test executorlib with omp4py

  Jupyter Notebook

  •0•0•0•0•Updated Apr 2, 2025Apr 2, 2025

• pyiron-workflow-pwd

  Public archive
  Jupyter Notebook

  •0•0•0•0•Updated Mar 30, 2025Mar 30, 2025

• atomistics-conductivity

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Mar 27, 2025Mar 27, 2025

• .github

  Public
  0•0•0•0•Updated Mar 22, 2025Mar 22, 2025

• pyironflow-atomistics

  Public
  Energy Volume Curve with pyironflow and atomistics

  Jupyter Notebook

  •0•0•0•0•Updated Mar 19, 2025Mar 19, 2025

• sphinx-parser

  Public
  Test sphinx_parser package

  Jupyter Notebook

  •0•0•0•0•Updated Feb 26, 2025Feb 26, 2025

• compare-workflow-graphs

  Public archive
  Compare workflow graphs to identify a superset of commands which supports both file based workflows as well as python workflows.

  Jupyter Notebook

  •1•1•0•0•Updated Feb 5, 2025Feb 5, 2025

• remote-executor

  Public archive
  Executor interface to submit python function to a Flux queuing system.

  Jupyter Notebook

  •0•1•0•0•Updated Jan 17, 2025Jan 17, 2025

• scipy-validate-constants

  Public archive
  The physical constants in scipy changed from 1.14 to 1.15

  Jupyter Notebook

  •0•0•0•0•Updated Jan 9, 2025Jan 9, 2025

• pyiron-script-job-queue

  Public
  Submit pyiron ScriptJob to queuing system

  Jupyter Notebook

  •0•0•0•0•Updated Nov 23, 2024Nov 23, 2024

• pyiron-conceptual-dict

  Public archive
  First trial for pyiron based conceptual dictionary for use with ontologies and OpenBis

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•2•0•Updated Oct 23, 2024Oct 23, 2024

• pyiron-hdf5-format

  Public archive
  Compare how different pyiron job objects are serialised in HDF5

  Jupyter Notebook

  •0•0•0•0•Updated Oct 3, 2024Oct 3, 2024

• pysqa-executor

  Public archive
  Jupyter Notebook

  •0•0•0•0•Updated Sep 29, 2024Sep 29, 2024

• debug-pyiron-stack

  Public
  Run pyiron_atomistics tests on a combination of any pyiron_base and pyiron_atomistics branch

  1•0•0•0•Updated Aug 26, 2024Aug 26, 2024

• pyiron-vp4jl

  Public
  Visual Programming Interface for pyiron

  Jupyter Notebook

  •0•0•0•0•Updated Jul 27, 2024Jul 27, 2024

• docker4nfdi_examples

  Public
  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Jul 25, 2024Jul 25, 2024

• pyiron_base_graph

  Public archive
  Example Quantum Espresso Workflow as developed in the ADIS Workshop

  Jupyter Notebook

  •0•0•0•0•Updated Jul 6, 2024Jul 6, 2024

• pyiron_base_atomistics

  Public
  Replace pyiron_atomistics by pyiron_base and atomistics

  Jupyter Notebook

  •0•0•0•0•Updated May 1, 2024May 1, 2024

• pyiron-dynamic-executable

  Public archive
  Generate pyiron JobClasses dynamically

  pyiron

  Jupyter Notebook

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Jan 16, 2024Jan 16, 2024