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@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md

pyiron Development Examples

This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.

Topics

Scientific Application

Demonstration

Workflows

Data Storage

Graphical User Interfaces

Debugging

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  1. pyiron-quantum-espresso pyiron-quantum-espresso Public

    quantum espresso interface for pyiron based on ase

    Jupyter Notebook 3

  2. remote-executor remote-executor Public archive

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

    Jupyter Notebook 1

  3. pyiron-free-energy pyiron-free-energy Public

    "Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook 2 2

  4. pyiron-cp2k pyiron-cp2k Public

    cp2k interface for pyiron based on pycp2k

    Jupyter Notebook 1

  5. pyiron-gui-example pyiron-gui-example Public

    Jupyter Notebook 2 1

  6. pyiron-nist-workshop pyiron-nist-workshop Public

    Jupyter Notebook 1 2

Repositories

Showing 10 of 54 repositories
  • python-workflow-definition Public

    Python Workflow Definition - share workflows between aiida, jobflow and pyiron

    pyiron-dev/python-workflow-definition’s past year of commit activity
    Jupyter Notebook 0 2 2 1 Updated Apr 3, 2025
  • NFDI4Ing_pyiron_base Public

    Implement NFDI4Ing workflows with pyiron_base - work in progress

    pyiron-dev/NFDI4Ing_pyiron_base’s past year of commit activity
    Jupyter Notebook 0 0 1 0 Updated Apr 2, 2025
  • executorlib-emcee Public

    Use executorlib to run emcee in parallel

    pyiron-dev/executorlib-emcee’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Apr 2, 2025
  • executorlib-omp4py Public

    Test executorlib with omp4py

    pyiron-dev/executorlib-omp4py’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Apr 2, 2025
  • pyiron-workflow-pwd Public
    pyiron-dev/pyiron-workflow-pwd’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 30, 2025
  • atomistics-conductivity Public
    pyiron-dev/atomistics-conductivity’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 27, 2025
  • .github Public
    pyiron-dev/.github’s past year of commit activity
    0 0 0 0 Updated Mar 22, 2025
  • pyironflow-atomistics Public

    Energy Volume Curve with pyironflow and atomistics

    pyiron-dev/pyironflow-atomistics’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 19, 2025
  • sphinx-parser Public

    Test sphinx_parser package

    pyiron-dev/sphinx-parser’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Feb 26, 2025
  • compare-workflow-graphs Public

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

    pyiron-dev/compare-workflow-graphs’s past year of commit activity
    Jupyter Notebook 1 1 0 0 Updated Feb 5, 2025
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