Installation

Depending on what you want, there are several options to install and configure pyiron as seen blow. If you first want to quickly see how pyiron feels like, use the binder service on Mybinder.org (beta) (more info in Cloud Solutions), without the need for a local installation. For a workstation installation with conda it boils down to conda install -c conda-forge pyiron, see Installation on a workstation for more information and additional packages to be installed.

• Installation on a workstation
  • Optional Dependencies
• Install pyiron on your cluster in 15 minutes!
  • Install and configure pyiron on a local machine so you can submit to remote HPCs
• Advanced Configuration
  • Custom Executables and Parameter Files
  • PostgreSQL Database
• Detailed HPC Cluster Configuration
  • HPC Cluster with PostgreSQL Database and Jupyterhub
  • Submit to Remote HPC
  • Submit to multiple Remote HPC Clusters
• Alternative Installation Options
  • Install from Source
  • Download pyiron Parameter Files
  • Install Utility
• Demonstration and Training Environments
  • Cloud Solutions
  • Docker Container

Getting Started

Finally once you have installed pyiron you can quickly test your installation with the following minimalistic example. Many more examples are available in the Github repository.

First Calculation

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

or

cd ~/pyiron/projects
jupyter lab

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 visualising it using NGLview.

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

Finally a first lammps calculation can be executed by:

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

Next Steps

To get a better overview of all the available functionality inside pyiron we recommend the examples provided in the examples section - Tutorials.