v0.2.0

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!

v0.1.1

Minor bug fixes for UPF and PSP8

v0.1.0

Initial alpha release of PseudoPotentialIO.jl with support for reading:

Format	Description	Norm-conserving	Non-linear core correction	Spin-orbit	Ultrasoft	PAW
UPF1	Pre-XML Unified Pseudopotential Format	✅	✅	✅	❌	❌
UPF2	XML (with schema) Unified Pseudopotential Format v2.0.1	✅	✅	✅	❌	❌
PSP8	Abinit pseudopotential format version 8	✅	✅	✅	N/A	N/A

Currently, the data are read into nested Dicts which are documented in the parsing functions for each format.

Near-future plans for the package include:

• Documentation
• FileIO support
• Support for ultrasoft, PAW, and GIPAW data in UPF format
• Datastructures
• An interface for interacting with pseudopotential datastructures

Longer-term goals include:

• File writing
• Format conversion
• More file formats