Skip to content

v2022.11.1

Compare
Choose a tag to compare
@shyuep shyuep released this 01 Nov 15:49
· 2287 commits to master since this release
  • Order of kwargs fmt and filename in Structure.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 or m3gnet_static options.