Metadata-Version: 2.1
Name: pyiron_atomistics
Version: 0.6.13
Summary: An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.
Author-email: "Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department" <pyiron@mpie.de>
License: BSD 3-Clause License
        
        Copyright (c) 2021, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
        All rights reserved.
        
        Redistribution and use in source and binary forms, with or without
        modification, are permitted provided that the following conditions are met:
        
        * Redistributions of source code must retain the above copyright notice, this
          list of conditions and the following disclaimer.
        
        * Redistributions in binary form must reproduce the above copyright notice,
          this list of conditions and the following disclaimer in the documentation
          and/or other materials provided with the distribution.
        
        * Neither the name of the copyright holder nor the names of its
          contributors may be used to endorse or promote products derived from
          this software without specific prior written permission.
        
        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
        AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
        IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
        DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
        FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
        DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
        SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
        CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
        OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
        OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
        
Project-URL: Homepage, https://pyiron.org
Project-URL: Documentation, https://pyiron.readthedocs.io
Project-URL: Repository, https://github.com/pyiron/pyiron_atomistics
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: <3.13,>=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase<=3.23.0,>=3.22.1
Requires-Dist: atomistics<=0.1.32,>=0.1.27
Requires-Dist: defusedxml<=0.7.1,>=0.7.0
Requires-Dist: h5py<=3.11.0,>=3.9.0
Requires-Dist: matplotlib<=3.9.2,>=3.5.3
Requires-Dist: mendeleev<=0.17.0,>=0.12.0
Requires-Dist: mp-api<=0.42.2,>=0.37.0
Requires-Dist: numpy<=1.26.4,>=1.26.0
Requires-Dist: pandas<=2.2.3,>=2.0.3
Requires-Dist: phonopy<=2.26.6,>=2.20.0
Requires-Dist: pint<=0.24.3,>=0.18
Requires-Dist: pyiron_base<=0.10.2,>=0.10.0
Requires-Dist: pyiron_snippets<=0.1.4,>=0.1.3
Requires-Dist: pylammpsmpi<=0.2.25,>=0.2.18
Requires-Dist: pyscal3<=3.2.7,>=3.2.5
Requires-Dist: scipy<=1.14.1,>=1.11.1
Requires-Dist: scikit-learn<=1.5.2,>=1.2.1
Requires-Dist: seekpath<=2.1.0,>=1.9.5
Requires-Dist: spglib<=2.5.0,>=2.0.2
Requires-Dist: structuretoolkit<=0.0.28,>=0.0.27

# pyiron_atomistics

[![Build Status](https://github.com/pyiron/pyiron_atomistics/workflows/Python%20package/badge.svg)](https://github.com/pyiron//pyiron/actions)
![Anaconda](https://anaconda.org/conda-forge/pyiron_atomistics/badges/downloads.svg)
![Release](https://anaconda.org/conda-forge/pyiron_atomistics/badges/latest_release_date.svg)

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.

![Screenshot of pyiron_atomistics running inside jupyterlab.](https://raw.githubusercontent.com/pyiron/pyiron_atomistics/main/docs/images/screenshots.png)

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},
}
```
