| Name | pyiron-base JSON |
| Version |
0.8.1
JSON |
| download |
| home_page | None |
| Summary | Core components of the pyiron integrated development environment (IDE) for computational materials science |
| upload_time | 2024-04-13 15:37:37 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | BSD 3-Clause License Copyright (c) 2018, 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
======
.. 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},
}
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"description": "pyiron\n======\n\n.. image:: https://coveralls.io/repos/github/pyiron/pyiron_base/badge.svg?branch=main\n :target: https://coveralls.io/github/pyiron/pyiron_base?branch=main\n :alt: Coverage Status\n\n.. image:: https://anaconda.org/conda-forge/pyiron_base/badges/latest_release_date.svg\n :target: https://anaconda.org/conda-forge/pyiron_base/\n :alt: Release_Date\n\n.. image:: https://github.com/pyiron/pyiron_base/workflows/Python%20package/badge.svg\n :target: https://github.com/pyiron//pyiron_base/actions\n :alt: Build Status\n\n.. image:: https://anaconda.org/conda-forge/pyiron_base/badges/downloads.svg\n :target: https://anaconda.org/conda-forge/pyiron_base/\n :alt: Downloads\n\n.. image:: https://readthedocs.org/projects/pyiron-base/badge/?version=latest\n :target: https://pyiron-base.readthedocs.io/en/latest/?badge=latest\n :alt: Documentation Status\n\npyiron - 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. \n\nInstallation\n------------\nYou can test pyiron on `Mybinder.org (beta) <https://mybinder.org/v2/gh/pyiron/pyiron_base/main?urlpath=lab>`_.\nFor a local installation we recommend to install pyiron inside an `anaconda <https://www.anaconda.com>`_ environment::\n\n conda install -c conda-forge pyiron_base\n\nSee the `Documentation-Installation <https://pyiron.readthedocs.io/en/latest/source/installation.html>`_ page for more details.\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::\n\n from pyiron import Project\n pr = Project('test')\n pr.path\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_base/main\n :alt: mybinder\n\n\nLicense and Acknowledgments\n---------------------------\n``pyiron_base`` is licensed under the BSD license.\n\nIf you use pyiron in your scientific work, `please consider citing <http://www.sciencedirect.com/science/article/pii/S0927025618304786>`_ ::\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",
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