Hi there 👋
pyiron is an integrated development environment (IDE) for materials science. It consists of the following modules:
- pyiron - A meta package which seamlessly loads all the pyiron plugins.
- pyiron_base - A package for the core compotents e.g. the job management, data storage and resource management.
- pyiron_atomistics - A interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.
- pyiron_contrib - A package to collect contributions from the pyiron community.
- pyiron_gpl - A package for all interfaces which require a GPL license in contrast to the BSD license used by all other pyiron packages.
- pyiron_continuum - A package to extent pyiron to the contiuum scale.
- pyiron_experimental - A package to apply pyiron for the post-processing of experimental measurements.
- pyiron_gui - A graphical user interface for pyiron based on ipywidgets.
When using pyiron for scientific publications please cite:
@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},
}
