the integrated development environment for computational material science

With methods and technologies of different fields entering in computational material science, pyiron is the integrated development environment (IDE) designed to simplify method development in computational material science. The pyiron IDE combines an:

  • Easy to use source code editor – based on the jupyter framework
  • Build automation tools for complex simulation protocols – called MetaJobs
  • And orthogonal persistence for debugging.


Calculate the energy volume curve for bcc iron at 0K

from pyiron import Project
pr = Project(path="EVcurve")
ham = pr.create_job(job_type=pr.job_type.Vasp,
basis = pr.create_structure(element="Fe",
ham.structure = basis
murn = pr.create_job(job_type=pr.job_type.Murnaghan,
murn.ref_job = ham

Simulation protocols in the pyiron IDE are developed using the pyiron objects, which connect the user interface, the data interface, the process interface and other pyrion objects, shielding the user from the underlying complexity.

List of examples:


  • In preparation

Indices and tables