Core components of the pyiron integrated development environment (IDE) for computational materials science
Project description
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). 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.
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:
License and Acknowledgments
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},
}
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