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Documentation update #1885

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4cd1233
Update import statement for pyiron_atomistics
niklassiemer Nov 28, 2025
5225e5e
Update documentation for pyiron_atomistics module
niklassiemer Nov 28, 2025
0091b51
Update project name in README.md
niklassiemer Nov 28, 2025
77d6771
Update affiliation from Max Planck Institute for iron research to Sus…
niklassiemer Nov 28, 2025
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7 changes: 3 additions & 4 deletions README.md
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![Anaconda](https://anaconda.org/conda-forge/pyiron_atomistics/badges/downloads.svg)
![Release](https://anaconda.org/conda-forge/pyiron_atomistics/badges/latest_release_date.svg)

pyiron - an integrated development environment (IDE) for computational materials science. It combines several tools in
a common platform:
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in 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).
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![Screenshot of pyiron_atomistics running inside jupyterlab.](https://raw.githubusercontent.com/pyiron/pyiron_atomistics/main/docs/images/screenshots.png)

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).
[Joerg Neugebauer](https://www.mpie.de/person/43010/2763386) at the [Max Planck Institut für Nachhaltige Materialien (Max Planck Institute for Sustainable Materials)](https://www.mpie.de/2281/en).
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@niklassiemer niklassiemer Nov 28, 2025

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The link just brings me to the mpie.de page, what was the desired target? The pyiron page https://www.mpie.de/3880353/pyiron ?

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@jan-janssen jan-janssen Nov 28, 2025

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Looking at the history of the link, it always pointed just to the English version of the institutes website:
https://web.archive.org/web/20230206064237/https://www.mpie.de/2281/en

Still I agree it might make sense to link the pyiron site of the institutes website.

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.

**pyiron_atomistics**: This is the documentation page for the basic infrastructure moduls of pyiron. If you're new to
**pyiron_atomistics**: This is the documentation page for the atomistic simulation moduls of pyiron. If you're new to
pyiron and want to get an overview head over to [pyiron](https://pyiron.readthedocs.io/en/latest/). If you're looking
for the API docs of pyiron_base check [pyiron_base](https://pyiron_base.readthedocs.io/en/latest/).

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2 changes: 1 addition & 1 deletion docs/import.md
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Finished VASP calculations that were created outside of pyiron_atomistics can be imported using the following script:
```python
from pyiron.project import Project
from pyiron_atomistics import Project
pr = Project('imported_jobs')
# Searches and imports vasp jobs from 'vasp_directory'
path_to_import = "vasp_directory"
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