Crate upf 

Rust types and helpers for the Unified Pseudopotential Format (UPF).

This crate models UPF 2.0.1 documents as typed Rust data structures built around the top-level UpfData type. Parsing and serialization are backed by quick-xml, while a small validation layer enforces invariants that are required by the UPF structure used in this repository:

• PP_HEADER/@mesh_size must match the lengths of PP_R, PP_RAB, PP_LOCAL, and PP_RHOATOM
• PP_HEADER/@is_paw="T" requires a PP_PAW section
• PP_HEADER/@has_gipaw="T" requires a PP_GIPAW section

The public API intentionally stays small:

• from_str, from_reader, and from_file deserialize UPF text
• to_string, to_writer, and to_file serialize validated models
• model exposes Rust representations of UPF sections

Example

use upf::from_str;

let xml = r#"
<UPF version="2.0.1">
  <PP_HEADER generated="unit" author="tester" date="2026-04-03" comment="demo"
             element="He" pseudo_type="NC" relativistic="scalar"
             is_ultrasoft="F" is_paw="F" is_coulomb="F"
             has_so="F" has_wfc="F" has_gipaw="F" core_correction="F"
             z_valence="2.0" total_psenergy="-1.25"
             wfc_cutoff="20.0" rho_cutoff="80.0"
             l_max="0" l_max_rho="0" l_local="0"
             mesh_size="3" number_of_wfc="0" number_of_proj="0" />
  <PP_MESH dx="0.1" mesh="3" xmin="0.0" rmax="0.2" zmesh="1.0">
    <PP_R>0.0 0.1 0.2</PP_R>
    <PP_RAB>0.1 0.1 0.1</PP_RAB>
  </PP_MESH>
  <PP_LOCAL>1.0 2.0 3.0</PP_LOCAL>
  <PP_NONLOCAL />
  <PP_RHOATOM>0.2 0.3 0.4</PP_RHOATOM>
</UPF>
"#;

let upf_data = from_str(xml).unwrap();
assert_eq!(upf_data.header.element, "He");
assert_eq!(upf_data.mesh.r.values.len(), upf_data.header.mesh_size);

Re-exports

pub use model::UpfData;

Modules

model

Rust representations of UPF sections and sub-sections. Typed Rust models for UPF sections.

Enums

UpfError

Errors produced while parsing, validating, or serializing UPF documents.

Functions

format_bool_flag

Format a Rust boolean as the compact UPF flag used in this crate, T or F.

format_f64_slice

Format numeric values the same compact way used by this crate’s serializer.

from_file

Parse a UPF document from a filesystem path.

from_reader

Parse a full UPF document from any buffered reader.

from_str

Parse a full UPF document from a string slice.

parse_bool_flag

Parse a UPF logical flag such as T, .T., FALSE, or .FALSE..

parse_f64_vec

Parse a whitespace-delimited UPF numeric field into f64 values.

to_file

Serialize a validated UPF document to a filesystem path.

to_string

Serialize a validated UPF document into an XML string.

to_writer

Serialize a validated UPF document into an arbitrary writer.