castep-cell-io

A crate helping to parse, edit and save .cell of Castep.

Development

Currently, the parser can seek and parse the two required block entries in the .cell regardless of their appearance orders in the file: lattice parameters (LATTICE_CART or LATTICE_ABC) and ionic positions (POSITIONS_FRAC or POSITIONS_ABS). POSITIONS_XXX_INTERMEDIATE and POSITIONS_XXX_PRODUCT are supported if feature TS is turned on.

Contents after comment marks (# or !) are supposed to be ignored. The comments should not break the valid format of the data. The parser fails when the comment cut the necessary data, just as how castep fails when accepting such input .cell.

More keywords and data are supported in the future.

Usage

Add the crate by cargo

cargo add castep-cell-parser

In your code:

use std::{fs, path::Path};
use castep_cell_parser::{CellParser, CellDocument};

let path = Path::new("SAC_GDY_V.cell");
let input = fs::read_to_string(path).unwrap();
let mut cell_parser = CellParser::from(&input.as_str());
let cell_doc: CellDocument = cell_parser.parse().unwrap();