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Published November 28, 2022 | Version 1.2.0
Software Open

atoMEC

Creators

  • 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
  • 2. Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

Description

Changelog: Bugfixes

  • Automatic publishing to PyPI with new release (#119)
  • CalcPressure function does not permanently alter the density and radius properties of the Atom (#126)
  • Remove np.matrix references (will be deprecated) (#137)
  • Replace incorrect if force_bound call (#151)
Improvements
  • Test suite created (#135) and added to CI (#159)
  • Chemical potential limits adjust dynamically (#157)
  • Temporary joblib folders have clearer names (#138)
  • Mean ionization state now property of StaticKS.Density object (#129)
  • Warning boxes added to Sphinx docs (#127)
New features
  • Band-structure model implemented (#123)
  • postprocess.localization module created, with functionality to calculate the electron localization function (#130)
  • postprocess.conductivity module created, with functionality to compute the Kubo-Greenwood conductivity (#139)
  • GGA xc-functionals now supported (#142)
  • Counting approach for mean ionization state (#149)
  • postprocess.pressure module created, with various methods to calculate pressure (#150)

Notes

If you use this software, please cite it using these metadata.

Files

atomec-project/atoMEC-v1.2.0.zip

Files (227.9 kB)

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Additional details

Related works

Is supplement to
https://github.com/atomec-project/atoMEC/tree/v1.2.0 (URL)