Metadata-Version: 2.1
Name: pyiron_base
Version: 0.7.4
Summary: Core components of the pyiron integrated development environment (IDE) for computational materials science
Author-email: "Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department" <pyiron@mpie.de>
License: BSD 3-Clause License
        
        Copyright (c) 2018, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
        All rights reserved.
        
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        * Neither the name of the copyright holder nor the names of its
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Project-URL: Homepage, https://github.com/pyiron/pyiron_base
Project-URL: Documentation, https://github.com/pyiron/pyiron_base
Project-URL: Repository, https://github.com/pyiron/pyiron_base
Keywords: pyiron
Classifier: Development Status :: 5 - Production/Stable
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.8
Description-Content-Type: text/x-rst
License-File: LICENSE
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Requires-Dist: jinja2<=3.1.3,>=2.11.3
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Requires-Dist: monty==2024.2.2
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Provides-Extra: conda
Requires-Dist: conda==23.11.0; extra == "conda"
Requires-Dist: conda_subprocess==0.0.1; extra == "conda"

pyiron
======

.. image:: https://coveralls.io/repos/github/pyiron/pyiron_base/badge.svg?branch=main
    :target: https://coveralls.io/github/pyiron/pyiron_base?branch=main
    :alt: Coverage Status

.. image:: https://anaconda.org/conda-forge/pyiron_base/badges/latest_release_date.svg
    :target: https://anaconda.org/conda-forge/pyiron_base/
    :alt: Release_Date

.. image:: https://github.com/pyiron/pyiron_base/workflows/Python%20package/badge.svg
    :target: https://github.com/pyiron//pyiron_base/actions
    :alt: Build Status

.. image:: https://anaconda.org/conda-forge/pyiron_base/badges/downloads.svg
    :target: https://anaconda.org/conda-forge/pyiron_base/
    :alt: Downloads

.. image:: https://readthedocs.org/projects/pyiron-base/badge/?version=latest
    :target: https://pyiron-base.readthedocs.io/en/latest/?badge=latest
    :alt: Documentation Status

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) <https://mybinder.org/v2/gh/pyiron/pyiron_base/main?urlpath=lab>`_.
For a local installation we recommend to install pyiron inside an `anaconda <https://www.anaconda.com>`_  environment::

    conda install -c conda-forge pyiron_base

See the `Documentation-Installation <https://pyiron.readthedocs.io/en/latest/source/installation.html>`_ 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:

.. image:: https://mybinder.org/badge_logo.svg
     :target: https://mybinder.org/v2/gh/pyiron/pyiron_base/main
     :alt: mybinder


License and Acknowledgments
---------------------------
``pyiron_base`` is licensed under the BSD license.

If you use pyiron in your scientific work, `please consider citing <http://www.sciencedirect.com/science/article/pii/S0927025618304786>`_ ::

  @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},
  }
