Change log

v2022.0.9

• Significant new functionality for handling interfaces between structures (@shyamd, #2149)

• Add input/output for CREST (@arepstein, #2020)

• Add RadialSiteDistortionTransformation (@nwinner, #2108)

• Add Q-Chem NBO functionality (@samblau, #2174)

• Change hkl annotation format in diffraction plots (@flaviu-gostin, #2143)

• Add space group to print output of SymmetrizedStructure (@CompRhys, #2139)

• Better error handling in QCOutput (@rkingsbury, #2147, #2165, #2135)

• Add progress bar for applying compatibility scheme (@CompRhys, #2136)

• Allow combining data with multiple molecule IDs in LAMMPS (@htz1992213, #2157)

• Update EDIFF in DFPT input set to be consistent with atomate (@utf, #2172)

• Change names of high-symmetry paths (@munrojm, #2144)

• Change default for filter_solids argument of PourbaixDiagram (@rkingsbury, #2177)

• Fix to improve precision in FermiDos, NOTE: this can result in significant changes in some instances (@nwinner, #2109)

• Fix for handling of Exceptions (@kmu, #2150)

• Fix for PourbaixEntry (@JosephMontoya-TRI, #2148)

• Fix for loading of settings from file when environment variables also set (@ardunn, #2164)

• Fix equation for calculation of k-spacing in SCAN sets, NOTE: this now results in a lower k-point density (@ab5424, #2163)

• Fix for parsing of VASP vasprun.xml when ALGO=CHI (@KazMorita, #2171)

• Documentation update for MP2020 corrections scheme (@rkingsbury, #2141)

• Documentation update for SCAN sets (@janosh, #2140)

• Documentation update for using CifWriter (@755452800, #2156)