- Unicode fixes (@janosh)
- YAML deprecation fixes. (@janosh)
- ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@arosen93).
- New keyword option (
keep_site_properties
) in variousstructure.symmetry.analyzer
functions to keep the site properties on the sites after a transformation. (@arosen93) - Bug fixes for Lobster module (@JaGeo).
- SCAN / GGA(+U) mixing scheme (@rkingsbury). Mixing scheme code lives in the new file
mixing_scheme.py
and is implemented as aCompatibility
class. - Fix for parsing of QuantumExpresso files due to new format (@vorwerkc)