pyiron¶

pyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in a common platform:

Atomic structure objects – compatible to the Atomic Simulation Environment (ASE).
Atomistic simulation codes – like LAMMPS and VASP.
Feedback Loops – to construct dynamic simulation life cycles.
Hierarchical data management – interfacing with storage resources like SQL and HDF5.
Integrated visualization – based on NGLview.
Interactive simulation protocols - based on Jupyter notebooks.
Object oriented job management – for scaling complex simulation protocols from single jobs to high-throughput simulations.

Screenshot of pyiron running inside jupyterlab.

pyiron (called pyron) is developed in the Computational Materials Design department of Joerg Neugebauer at the Max Planck Institut für Eisenforschung (Max Planck Institute for iron research). While its original focus was to provide a framework to develop and run complex simulation protocols as needed for ab initio thermodynamics it quickly evolved into a versatile tool to manage a wide variety of simulation tasks. In 2016 the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) joined the development of the framework with a specific focus on high throughput applications. In 2018 pyiron was released as open-source project.

Note

pyiron 0.X – Disclaimer: With the first open source release of pyiron under the BSD license we provide a fully functional core platform. We are currently working on finalizing various plugins, e.g. to enhance high throughput simulations, for Computational Phase Studies, and Electrochemistry and Corrosion. The code is published on Github.org, PyPi.org and Anaconda.org

Explore pyiron¶

We provide various options to install, explore and run pyiron:

Workstation Installation (recommeded): for Windows, Linux or Mac OS X workstations (interface for local VASP executable, support for the latest jupyterlab based GUI)
Mybinder.org (beta): test pyiron directly in your browser (no VASP license, no visualization, only temporary data storage)
Docker (for demonstration): requires Docker installation (no VASP license, only temporary data storage)

Join the development¶

Please contact us if you are interested in using pyiron:

to interface your simulation code or method
implementing high-throughput approaches based on atomistic codes
to learn more about method development and Big Data in material science.

Please also check out the pyiron contributing guidelines

News¶

22nd May 2020: pyiron 0.2.15 released. By now pyiron was downloaded over 20000 times on conda-forge and gained attention with close to 100 stars on github.
8th May 2020: The tutorials of the 1st virtual pyiron workshop are now available online.
23rd March 2020: Cancellation of the 1st pyiron workshop due to COVID-19.
20th December 2019: Announcement of the 1st pyiron workshop in Bochum (Germany) from the 31st of March to the 2nd of April 2020.
09th November 2019: pyiron was downloaded over 10000 times on conda-forge and gained attention with over 50 stars on github.
10th October 2019: pyiron 0.2.9 released.
20th June 2019: pyiron was downloaded over 5000 times on conda-forge and 70% of our code are covered with unit tests.
10th May 2019: pyiron documentation hosted on readthedocs.org.
24th March 2019: pyiron 0.2.2 released.
15th March 2019: pyiron paper available as open access .
20th January 2019: pyiron 0.2.1 released.
15th December 2019: pyiron was downloaded over 2000 times on conda-forge .
21st November 2018: pyiron 0.2.0 released.
2nd August 2018: pyiron 0.1.8 released.
21st July 2018: pyiron paper accepted.
20th July 2018: pyiron 0.1.7 released.
25th May 2018: pyiron 0.1.5 released.
11th May 2018: pyiron 0.1.3 published on conda-forge install pyiron using: conda install -c conda-forge pyiron
07th May 2018: pyiron paper submitted
05th April 2018: test pyiron on mybinder.org (beta)
27th March 2018: pyiron is available on anaconda.org install pyiron using: conda install -c pyiron -c conda-forge pyiron
27th February 2018: pyiron is available on pypi.org install pyiron using: pip install pyiron
05th December 2017: The pyiron website goes online.

Citing¶

If you use pyiron in your research, please consider citing the following work:

@article{pyiron-paper,
  title = {pyiron: An integrated development environment for computational materials science},
  journal = {Computational Materials Science},
  volume = {163},
  pages = {24 - 36},
  year = {2019},
  issn = {0927-0256},
  doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
  url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
  author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
  keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
}