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pyiron-dev

pyiron Development Examples

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

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

    Jupyter Notebook 2 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-nist-workshop pyiron-nist-workshop Public

    Jupyter Notebook 1 2

  5. pyiron-config pyiron-config Public

    Jupyter Notebook 1

  6. pyiron-cp2k pyiron-cp2k Public

    cp2k interface for pyiron based on pycp2k

    Jupyter Notebook 1

Repositories

Showing 10 of 43 repositories
  • .github Public
    pyiron-dev/.github’s past year of commit activity
    0 0 0 0 Updated Jul 27, 2024
  • pyiron-vp4jl Public

    Visual Programming Interface for pyiron

    pyiron-dev/pyiron-vp4jl’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 27, 2024
  • remote-executor Public

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

    pyiron-dev/remote-executor’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Jul 17, 2024
  • pyiron-conceptual-dict Public

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

    pyiron-dev/pyiron-conceptual-dict’s past year of commit activity
    Jupyter Notebook 0 BSD-3-Clause 0 2 0 Updated Jul 16, 2024
  • 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 0 0 2 1 Updated Jul 10, 2024
  • NFDI4Ing_pyiron_base Public archive

    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 Jul 6, 2024
  • pyiron_base_graph Public archive

    Example Quantum Espresso Workflow as developed in the ADIS Workshop

    pyiron-dev/pyiron_base_graph’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 6, 2024
  • pyiron-hdf5-format Public

    Compare how different pyiron job objects are serialised in HDF5

    pyiron-dev/pyiron-hdf5-format’s past year of commit activity
    Jupyter Notebook 0 0 2 0 Updated Jun 19, 2024
  • pyiron_base_atomistics Public

    Replace pyiron_atomistics by pyiron_base and atomistics

    pyiron-dev/pyiron_base_atomistics’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 1, 2024
  • pyiron-dynamic-executable Public archive

    Generate pyiron JobClasses dynamically

    pyiron-dev/pyiron-dynamic-executable’s past year of commit activity
    Jupyter Notebook 0 BSD-3-Clause 0 0 0 Updated Jan 16, 2024

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