| Name | pyiron-atomistics JSON |
| Version |
0.6.22
JSON |
| download |
| home_page | None |
| Summary | An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP. |
| upload_time | 2025-01-13 13:11:00 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | <3.13,>=3.9 |
| 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. |
| keywords |
pyiron
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# pyiron_atomistics
[](https://github.com/pyiron//pyiron/actions)
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},
}
```
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"description": "# pyiron_atomistics\n\n[](https://github.com/pyiron//pyiron/actions)\n\n\n\npyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in\na common platform:\n\n* Atomic structure objects \u2013 compatible to the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/).\n* Atomistic simulation codes \u2013 like [LAMMPS](http://lammps.sandia.gov) and [VASP](https://www.vasp.at).\n* Feedback Loops \u2013 to construct dynamic simulation life cycles.\n* Hierarchical data management \u2013 interfacing with storage resources like SQL and [HDF5](https://support.hdfgroup.org/HDF5/).\n* Integrated visualization \u2013 based on [NGLview](https://github.com/arose/nglview).\n* Interactive simulation protocols - based on [Jupyter notebooks](http://jupyter.org).\n* Object-oriented job management \u2013 for scaling complex simulation protocols from single jobs to high-throughput simulations.\n\n\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 f\u00fcr 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 J\u00f6rg Neugebauer},\n keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},\n}\n```\n",
"bugtrack_url": null,
"license": "BSD 3-Clause License Copyright (c) 2021, Max-Planck-Institut f\u00fcr 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. ",
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