Core components of the pyiron integrated development environment (IDE) for computational materials science
Project description
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). For a local installation we recommend to install pyiron inside an anaconda environment:
conda install -c conda-forge pyiron_base
See the Documentation-Installation 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:
License and Acknowledgments
pyiron_base is licensed under the BSD license.
If you use pyiron in your scientific work, please consider citing
@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},
}
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file pyiron_base-0.6.19.tar.gz.
File metadata
- Download URL: pyiron_base-0.6.19.tar.gz
- Upload date:
- Size: 222.1 kB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/4.0.2 CPython/3.11.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8e1b322f6cce587f642b0308adb93794d191b0c4140551d4674ae8bd819af56a |
|
| MD5 | 21140de84538eca0783139afe7678cbc |
|
| BLAKE2b-256 | a279a1ef559bb5005e0a93b4f838c1cb263760740ff9b2dc2342194d6b4c674e |
File details
Details for the file pyiron_base-0.6.19-py3-none-any.whl.
File metadata
- Download URL: pyiron_base-0.6.19-py3-none-any.whl
- Upload date:
- Size: 278.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/4.0.2 CPython/3.11.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 77802cf0c192e624e19716a171c13cdb325951e7ee23728278c349135bc21c5a |
|
| MD5 | 7d12029d1437e165c5760d8d6c4e0c75 |
|
| BLAKE2b-256 | d4e1aaf34254161af0a9d6f523def9bae95861b931d466b979f83b70bf07c683 |
