castep-cell-io

Parse, build, and format CASTEP .cell and .param input files in Rust.

Quick start

[dependencies]
castep-cell-io = "0.3"
castep-cell-fmt = "0.1"

use castep_cell_fmt::{parse, ToCellFile, format::to_string_many_spaced};
use castep_cell_io::CellDocument;

let input = std::fs::read_to_string("structure.cell").unwrap();
let doc: CellDocument = parse(&input).unwrap();

// Round-trip back to text
let output = to_string_many_spaced(&doc.to_cell_file());
println!("{output}");

Building a .cell document

use castep_cell_io::{CellDocumentBuilder, Lattice, Positions};
use castep_cell_io::cell::lattice_param::LatticeCart;
use castep_cell_io::cell::positions::positions_frac::PositionsFrac;

let doc = CellDocumentBuilder::default()
    .lattice(Lattice::Cart(lattice))
    .positions(Positions::Frac(positions))
    .build()
    .unwrap();

Crate layout

The parsing and formatting engine lives in castep-cell-fmt.

License

MIT