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v0.10.1

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@amkrajewski amkrajewski released this 03 Feb 15:25
· 449 commits to main since this release
v0.10.1
18030ea

First GitHub Release Notes

This is the first version release created and tagged on GitHub, corresponding to a second PyPI release after v0.10.0; although the SIPFENN software has been developed since 2019 by researchers at Penn State. It had 8 internal releases followed by the public release of v0.9.0 along with 2022 paper titled Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks (10.1016/j.commatsci.2022.111254) published in Computational Materials Science.

Major Changes:

The v0.10.0 has brought many changes, including:

  • Translation of all code into pure Python, including structure featurization code.
  • PyPI packaging
  • New featurization code (KS2022) with up to x10 speed improvement; especially useful for ordered compounds.
  • New featurization code (KS2022_dilute) working only on dilute structures (both pure elements and compounds) with up to x50 speed improvement.
  • General improvements in the handling of models and data
  • Many more in 70+ commits

Full Changelog from v0.9 to 0.10 Only: https://github.com/PhasesResearchLab/pySIPFENN/commits/v0.10.1

These changes will be described in a journal article in the near future, which will appear in the README.md after its publication.

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