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https://github.com/pyiron/pyiron/actions/workflows/notebooks.yml/badge.svg\n    :target: https://github.com/pyiron//pyiron/actions\n    :alt: Build Status\n\n.. image:: https://anaconda.org/conda-forge/pyiron/badges/downloads.svg\n    :target: https://anaconda.org/conda-forge/pyiron/\n    :alt: Downloads\n\n.. image:: https://readthedocs.org/projects/pyiron/badge/?version=latest\n    :target: https://pyiron.readthedocs.io/en/latest/?badge=latest\n    :alt: Documentation Status\n\n.. image:: https://img.shields.io/github/stars/pyiron/pyiron\n    :target: https://github.com/pyiron/pyiron\n    :alt: pyiron repository\n\n.. image:: docs/_static/screenshot.png\n    :align: center\n    :alt: Screenshot of pyiron running inside jupyterlab.\n\n\npyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in a common platform:\n\n - Atomic structure objects – compatible to the `Atomic Simulation Environment (ASE) \u003chttps://wiki.fysik.dtu.dk/ase/\u003e`_.\n - Atomistic simulation codes – like `LAMMPS \u003chttp://lammps.sandia.gov\u003e`_ and `VASP \u003chttps://www.vasp.at\u003e`_.\n - Feedback Loops – to construct dynamic simulation life cycles.\n - Hierarchical data management – interfacing with storage resources like SQL and `HDF5 \u003chttps://support.hdfgroup.org/HDF5/\u003e`_.\n - Integrated visualization – based on `NGLview \u003chttps://github.com/arose/nglview\u003e`_.\n - Interactive simulation protocols - based on `Jupyter notebooks \u003chttp://jupyter.org\u003e`_.\n - Object oriented job management – for scaling complex simulation protocols from single jobs to high-throughput simulations.\n\npyiron (called pyron) is developed in the `Computational Materials Design department \u003chttps://www.mpie.de/CM\u003e`_ of `Joerg Neugebauer \u003chttps://www.mpie.de/person/43010/2763386\u003e`_ at the `Max Planck Institut für Eisenforschung (Max Planck Institute for iron research) \u003chttps://www.mpie.de/2281/en\u003e`_. 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) \u003chttp://www.icams.de\u003e`_ joined the development of the framework with a specific focus on high throughput applications. In 2018 pyiron was released as open-source project.\nSee the `Documentation \u003chttp://pyiron.org\u003e`_ page for more details.\n\n.. note::\n   **pyiron**: This is the documentation page for the pyiron meta package, that combines the other packages in a common\n   interface.  The API documentation for `pyiron_base \u003chttps://pyiron_base.readthedocs.io/en/latest/\u003e`_ and\n   `pyiron_atomistics \u003chttps://pyiron_atomistics.readthedocs.io/en/latest/\u003e`_ are available as separate pages.\n\n\nInstallation\n------------\nYou can test pyiron on `Mybinder.org (beta) \u003chttps://mybinder.org/v2/gh/pyiron/pyiron/main?urlpath=lab\u003e`_.\nFor a local installation we recommend to install pyiron inside an `anaconda \u003chttps://www.anaconda.com\u003e`_  environment::\n\n    conda install -c conda-forge pyiron\n\n\nAfter the installation of pyiron you need to configure pyiron. The default configuration can be generated automatically. Start a new Python session and import pyiron::\n\n   \u003e import pyiron\n   \u003e pyiron.install()\n   \u003e\u003e\u003e It appears that pyiron is not yet configured, do you want to create a default start configuration (recommended: yes). [yes/no]:\n   \u003e yes\n   \u003e exit()\n\n\nSee the `Documentation-Installation \u003chttps://pyiron.readthedocs.io/en/latest/source/installation.html\u003e`_ page for more details.\n\n\nExample\n-------\nAfter 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::\n\n    cd ~/pyiron/projects\n    jupyter notebook\n\nOpen a new jupyter notebook and inside the notebook you can now validate your pyiron calculation by creating a test project, setting up an initial structure of bcc Fe and visualize it using NGLview::\n\n    from pyiron import Project\n    pr = Project('test')\n    structure = pr.create_structure('Fe', 'bcc', 2.78)\n    structure.plot3d()\n\nFinally a first lammps calculation can be executed by::\n\n    job = pr.create_job(job_type=pr.job_type.Lammps, job_name='lammpstestjob')\n    job.structure = structure\n    job.potential = job.list_potentials()[0]\n    job.run()\n\n\nGetting started:\n----------------\nTest pyiron with mybinder:\n\n.. image:: https://mybinder.org/badge_logo.svg\n     :target: https://mybinder.org/v2/gh/pyiron/pyiron/main\n     :alt: mybinder\n\n\nLicense and Acknowledgments\n---------------------------\n``pyiron`` is licensed under the BSD license.\n\nIf you use pyiron in your scientific work, `please consider citing \u003chttp://www.sciencedirect.com/science/article/pii/S0927025618304786\u003e`_ ::\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","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpyiron","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fpyiron","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpyiron/lists"}