Skip to content

v0.2.0

Latest
Compare
Choose a tag to compare
@azadoks azadoks released this 20 Mar 09:20
· 1 commit to main since this release
8dd0f06

This version includes a complete rewrite of the package with a few breaking changes.

Breaking Changes

  • load_psp, which used to load Abinit PSP* files (e.g. .psp8) is now a generic loader for all pseudopotential file formats
  • load_upf is now deprecated. It still works as previously but will be removed in a future release

New features

  • Pseudopotential files are now read into corresponding structures, e.g. any .upf file is read into a UpfFile struct which closely mirrors the layout of the file
  • There is a new family of structs which follow a standardized data format which allows for easily using pseudopotentials in calculations
  • This release also implements a common interface for accessing various bits of information and evaluating pseudopotentials in real and fourier space
  • See the docs for more information!