pyiron - an integrated development environment (IDE) for computational materials science. While the general pyiron framework is focused on atomistic simulations, pyiron_base is independent of atomistic simulation. It can be used as a standalone workflow management combining a hierachical storage interface based on HDF5, support for HPC computing clusters and a user interface integrated in the Jupyter environment.

You can test pyiron on Mybinder.org (beta). For a local installation we recommend to install pyiron inside an anaconda environment:

conda install -c conda-forge pyiron_base

See the Documentation-Installation page for more details.

After the successful configuration you can start your first pyiron calculation. Navigate to the the projects directory and start a jupyter notebook or jupyter lab session correspondingly:

cd ~/pyiron/projects
jupyter notebook

Open a new jupyter notebook and inside the notebook you can now validate your pyiron calculation by creating a test project:

from pyiron import Project
pr = Project('test')
pr.path

Test pyiron with mybinder:

pyiron_base is licensed under the BSD license.

If you use pyiron in your scientific work, please consider citing :

@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},
}