https://github.com/pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://github.com/pyiron/pyiron_atomistics
dft gaussian lammps pyiron python vasp
Last synced: 3 months ago
JSON representation
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
- Host: GitHub
- URL: https://github.com/pyiron/pyiron_atomistics
- Owner: pyiron
- License: bsd-3-clause
- Created: 2021-01-09T09:27:40.000Z (about 5 years ago)
- Default Branch: main
- Last Pushed: 2025-10-21T08:26:56.000Z (3 months ago)
- Last Synced: 2025-10-21T20:57:05.834Z (3 months ago)
- Topics: dft, gaussian, lammps, pyiron, python, vasp
- Language: Python
- Homepage: https://pyiron-atomistics.readthedocs.io
- Size: 55.9 MB
- Stars: 47
- Watchers: 7
- Forks: 18
- Open Issues: 148
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- Contributing: CONTRIBUTING.rst
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
- Citation: CITATION.cff
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README
# pyiron_atomistics
[](https://codecov.io/gh/pyiron/pyiron_atomistics)
[](https://github.com/pyiron/pyiron_atomistics/actions/workflows/pipeline.yml)
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)](https://wiki.fysik.dtu.dk/ase/).
* Atomistic simulation codes – like [LAMMPS](http://lammps.sandia.gov) and [VASP](https://www.vasp.at).
* Feedback Loops – to construct dynamic simulation life cycles.
* Hierarchical data management – interfacing with storage resources like SQL and [HDF5](https://support.hdfgroup.org/HDF5/).
* Integrated visualization – based on [NGLview](https://github.com/arose/nglview).
* Interactive simulation protocols - based on [Jupyter notebooks](http://jupyter.org).
* Object-oriented job management – for scaling complex simulation protocols from single jobs to high-throughput simulations.
pyiron (called pyron) is developed in the [Computational Materials Design department](https://www.mpie.de/CM) of
[Joerg Neugebauer](https://www.mpie.de/person/43010/2763386) at the [Max Planck Institut für Eisenforschung (Max Planck Institute for iron research)](https://www.mpie.de/2281/en).
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)](http://www.icams.de) joined the development of the
framework with a specific focus on high throughput applications. In 2018 pyiron was released as open-source project.
**pyiron_atomistics**: This is the documentation page for the basic infrastructure moduls of pyiron. If you're new to
pyiron and want to get an overview head over to [pyiron](https://pyiron.readthedocs.io/en/latest/). If you're looking
for the API docs of pyiron_base check [pyiron_base](https://pyiron_base.readthedocs.io/en/latest/).
## Explore pyiron_atomistics
We provide various options to install, explore and run pyiron_atomistics:
* **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_atomistics [contributing guidelines](https://github.com/pyiron/pyiron_atomistics/blob/main/CONTRIBUTING.rst).
## 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},
}
```