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Releases: JaGeo/LobsterPy

v0.2.3

09 Sep 22:23
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-Integration of bonding and antibonding contributions is now integrated thanks to @naik-aakash
-Some bug fixes

v0.2.2

25 May 14:49
e4e9728
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The following changes have been implemented

  • users can provide their own basis functions for lobsterin/INCAR generation (@JaGeo)
  • documentation and tutorial have been added (@naik-aakash )
  • some bug fixes have been made (e.g., files from automatic analysis are now saved correctly) (@JaGeo)

v0.2.1

05 Apr 16:25
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Two bug fixes:

  • Fix error message when LobsterPy is used in cation-anion mode for materials that are not ionic (@JaGeo)
  • automatic plots are now saved correctly. Before only the last plot was saved (@JaGeo)

Two new additions:

  • Additional Gaussian broadening available for COHPs (@ajjackson)
  • lobsterins can be generated with the command-line interface (@JaGeo)

v0.1.0

01 Mar 11:58
592102c
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v0.1.0

  • First LobsterPy release
  • Automatic COHP analysis (description and plots)
  • Command line tool to perform automatic analysis
  • Command line tool to plot COHPs, COOPs, and COBIs - also orbitalwise and summed
  • Many options to refine plots (own matplotlib styles, changes of font size, sizes)