Unified Pseudopotential Format

The Unified Pseudopotential Format (UPF) specification is here: https://pseudopotentials.quantum-espresso.org/home/unified-pseudopotential-format.

This repository provides a Rust library that reads Unified Pseudopotential Format (UPF) text files into typed Rust structs and writes validated UpfData values back to UPF text, enabling semantic round-trips between file content and Rust data.

Current UPF 2.0.1 coverage includes core sections plus conditional metagga, spin-orbit, PAW, and GIPAW subtrees, with validation for the corresponding header-gated relationships.

Project documentation:

• Project guide
• API documentation on docs.rs
• Bundled UPF reference

Local verification:

• cargo fmt --check
• cargo clippy --all-targets -- -D warnings
• cargo test
• cargo doc --no-deps

Core API:

• upf::from_str
• upf::from_reader
• upf::from_file
• upf::to_string
• upf::to_writer
• upf::to_file