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Published April 19, 2024 | Version 0.6.0
Software Open

atomRDF, python tool for ontology-based creation, manipulation, and quering of atomic structures.

Authors/Creators

  • 1. Max-Planck-Institut für Eisenforschung GmbH
  • 2. Institute for Advanced Simulations – Materials Data Science and Informatics (IAS-9), Forschungszentrum Jülich GmbH

Description

What's Changed

  • update parsing by @srmnitc in https://github.com/pyscal/atomRDF/pull/83
  • Strict triple checking by @srmnitc in https://github.com/pyscal/atomRDF/pull/84
  • Check domain and range by @srmnitc in https://github.com/pyscal/atomRDF/pull/85
  • Reorder triples by @srmnitc in https://github.com/pyscal/atomRDF/pull/86
  • Make read smooth by @srmnitc in https://github.com/pyscal/atomRDF/pull/87
  • Add atomman by @srmnitc in https://github.com/pyscal/atomRDF/pull/88
  • Further revamp workflows by @srmnitc in https://github.com/pyscal/atomRDF/pull/90
  • Maintain run by @srmnitc in https://github.com/pyscal/atomRDF/pull/91
  • Add docs by @srmnitc in https://github.com/pyscal/atomRDF/pull/92
  • Fix 89 by @srmnitc in https://github.com/pyscal/atomRDF/pull/93
  • reset hcp angles by @srmnitc in https://github.com/pyscal/atomRDF/pull/94

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.4.4...0.6.0

Notes

If you use this software, please cite it using the metadata from this file. Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524

Files

pyscal/atomRDF-0.6.0.zip

Files (7.2 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/pyscal/atomRDF/tree/0.6.0 (URL)