- Order of kwargs
fmt
andfilename
inStructure.to()
swapped for ease of use (note: this can break codes that do not use these options as kwargs). - @yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
- EnumerateStructureTransformation now supports
m3gnet_relax
orm3gnet_static
options.