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 formatsload_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 aUpfFile
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!