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
FileIOsupport- 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