pyiron

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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. See the Documentation <http://pyiron.org>_ page for more details.

Installation

You can test pyiron on Mybinder.org (beta) <https://mybinder.org/v2/gh/pyiron/pyiron/master?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

After the installation of pyiron you need to configure pyiron. The default configuration can be generated automatically. Start a new Python session and import pyiron::

import pyiron pyiron.install()

It appears that pyiron is not yet configured, do you want to create a default start configuration (recommended: yes). [yes/no]: yes exit()

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, setting up an initial structure of bcc Fe and visualize it using NGLview::

from pyiron import Project
pr = Project('test')
structure = pr.create_structure('Fe', 'bcc', 2.78)
structure.plot3d()

Finally a first lammps calculation can be executed by::

job = pr.create_job(job_type=pr.job_type.Lammps, job_name='lammpstestjob')
job.structure = structure
job.potential = job.list_potentials()[0]
job.run()

Getting started:

Test pyiron with mybinder:

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License and Acknowledgments

pyiron 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}, }