Releases: JaGeo/LobsterPy
Releases · JaGeo/LobsterPy
v0.2.3
-Integration of bonding and antibonding contributions is now integrated thanks to @naik-aakash
-Some bug fixes
v0.2.2
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
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
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)