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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

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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

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