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.v1.converter import get_dataclass

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:

pyiron_atomistics version 0.6.X:

• 0.6.20 - Jan 8 2025
• 0.6.21 - Jan 9 2025
• 0.6.22 - Jan 13 2025
• 0.6.23 - Feb 6 2025
• 0.6.24 - Feb 17 2025
• 0.6.25 - Feb 21 2025

pyiron_atomistics version 0.7.X:

• 0.7.0 - Feb 28 2025
• 0.7.1 - Mar 5 2025