Dataclasses for pyiron

The pyiron_dataclasses module provides a series of dataclasses for the pyiron workflow framework. It can load HDF5 files created by pyiron_atomistics and read the content stored in those files, without depending on pyiron_atomistics. Furthermore, it is not fixed to a single version of pyiron_atomistics but rather matches multiple versions of pyiron_atomistics to the same API version of pyiron_dataclasses.

Usage

Using the get_dataclass() function of the built-in converter:

from h5io_browser import read_dict_from_hdf
from pyiron_dataclasses import get_dataclass_v1

job_classes = get_dataclass(
    job_dict=read_dict_from_hdf(
        file_name=job.project_hdf5.file_name,
        h5_path="/",
        recursive=True,
        slash='ignore',
    )[job.job_name]
)
job_classes

Supported Versions

Version 1 - `v1`

Supported versions of pyiron_atomistics:

Previous versions of pyiron_atomistics:

0.6.25 - Feb 21 2025 (Python 3.12)
0.7.20 - Sep 27 2025 (Python 3.12)

pyiron_atomistics version 0.8.X:

0.8.0 - Sep 30 2025 (Python 3.12)
0.8.1 - Oct 7 2025 (Python 3.13)
0.8.2 - Nov 1 2025 (Python 3.13)
0.8.3 - Nov 7 2025 (Python 3.13)
0.8.4 - Nov 10 2025 (Python 3.13)
0.8.5 - Nov 30 2025 (Python 3.13)
0.8.6 - Dec 15 2025 (Python 3.13)
0.8.7 - Jan 19 2026 (Python 3.13)

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