pyiron

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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.

Installation

You can test pyiron on Mybinder.org (beta) <https://mybinder.org/v2/gh/pyiron/pyiron_base/main?urlpath=lab>. For a local installation we recommend to install pyiron inside an anaconda <https://www.anaconda.com> environment::

conda install -c conda-forge pyiron_base

See the Documentation-Installation <https://pyiron.readthedocs.io/en/latest/source/installation.html>_ page for more details.

Example

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

Getting started:

Test pyiron with mybinder:

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License and Acknowledgments

pyiron_base is licensed under the BSD license.

If you use pyiron in your scientific work, please consider citing <http://www.sciencedirect.com/science/article/pii/S0927025618304786>_ ::

@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}, }