pyiron

BSD 3-Clause License（BSD-3-Clause）

pyiron is developed primarily by the Computational Materials Design (CM) department (Jörg Neugebauer) at the Max Planck Institute for Iron Research (MPIE).
In 2016, ICAMS (Interdisciplinary Centre for Advanced Materials Simulation) joined the development effort, and the project was released as open source in 2018.

• Workstations: usage is intended for Windows / Linux / macOS (Mac OS X).
• Distribution: provided via conda-forge as a noarch (OS-independent) Python package.
• Interactive environments: workflows and examples are provided for Jupyter Notebook / JupyterLab.
• In-browser trial: a (beta) hands-on environment via mybinder.org is referenced.
• Demo / training: a demo environment via Docker containers is referenced.
• Note: among codes integrated with pyiron, S/PHI/nX is officially supported only on Linux; for Windows, WSL is recommended, and for macOS, a virtual machine is recommended.

• J. Janssen, et al., “pyiron: An integrated development environment for computational materials science”,
  Computational Materials Science, 163, 24–36 (2019). DOI: 10.1016/j.commatsci.2018.07.043
• ,S. Menon et al., “From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron”, arXiv: 2403.05724 (2024)
•  M. Stricker, et al,, “Computationally accelerated experimental materials characterization—drawing inspiration from high-throughput simulation workflows”, npj Computational Materials (2025).

• 公式ドキュメント（Read the Docs）：https://pyiron.readthedocs.io/
• GitHub（メタパッケージ）：https://github.com/pyiron/pyiron
• GitHub Organization：https://github.com/pyiron
• PyPI（pyiron）：https://pypi.org/project/pyiron/
• conda-forge（pyiron）：https://anaconda.org/conda-forge/pyiron
• 公式：Licenses：https://pyiron.org/licenses/
• 公式：Publications：https://pyiron.org/publications/
• MPIEによる紹介記事：MPIE: pyiron紹介