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It combines several tools in\na common platform:\n\n* Atomic structure objects – compatible to the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/).\n* Atomistic simulation codes – like [LAMMPS](http://lammps.sandia.gov) and [VASP](https://www.vasp.at).\n* Feedback Loops – to construct dynamic simulation life cycles.\n* Hierarchical data management – interfacing with storage resources like SQL and [HDF5](https://support.hdfgroup.org/HDF5/).\n* Integrated visualization – based on [NGLview](https://github.com/arose/nglview).\n* Interactive simulation protocols - based on [Jupyter notebooks](http://jupyter.org).\n* Object-oriented job management – for scaling complex simulation protocols from single jobs to high-throughput simulations.\n\n![Screenshot of pyiron_atomistics running inside jupyterlab.](https://raw.githubusercontent.com/pyiron/pyiron_atomistics/main/docs/images/screenshots.png)\n\npyiron (called pyron) is developed in the [Computational Materials Design department](https://www.mpie.de/CM) of\n[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).\nWhile its original focus was to provide a framework to develop and run complex simulation protocols as needed for ab\ninitio thermodynamics it quickly evolved into a versatile tool to manage a wide variety of simulation tasks. In 2016 the\n[Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)](http://www.icams.de) joined the development of the\nframework with a specific focus on high throughput applications. In 2018 pyiron was released as open-source project.\n\n**pyiron_atomistics**: This is the documentation page for the basic infrastructure moduls of pyiron.  If you're new to\npyiron and want to get an overview head over to [pyiron](https://pyiron.readthedocs.io/en/latest/).  If you're looking\nfor the API docs of pyiron_base check [pyiron_base](https://pyiron_base.readthedocs.io/en/latest/).\n\n## Explore pyiron_atomistics\nWe provide various options to install, explore and run pyiron_atomistics:\n\n* **Workstation Installation (recommeded)**: for Windows, Linux or Mac OS X workstations (interface for local VASP \n  executable, support for the latest jupyterlab based GUI)\n* **Mybinder.org (beta)**: test pyiron directly in your browser (no VASP license, no visualization, only temporary data\n  storage)\n* **Docker (for demonstration)**: requires Docker installation (no VASP license, only temporary data storage)\n\n## Join the development\nPlease contact us if you are interested in using pyiron:\n\n* to interface your simulation code or method\n* implementing high-throughput approaches based on atomistic codes\n* to learn more about method development and Big Data in material science.\n\nPlease also check out the pyiron_atomistics [contributing guidelines](https://github.com/pyiron/pyiron_atomistics/blob/main/CONTRIBUTING.rst).\n\n## Citing\nIf you use pyiron in your research, please consider citing the following work:\n\n```\n@article{pyiron-paper,\n    title = {pyiron: An integrated development environment for computational materials science},\n    journal = {Computational Materials Science},\n    volume = {163},\n    pages = {24 - 36},\n    year = {2019},\n    issn = {0927-0256},\n    doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},\n    url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},\n    author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},\n    keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpyiron_atomistics","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fpyiron_atomistics","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpyiron_atomistics/lists"}