geddes 0.1.5

A Python library for parsing XRD pattern files

Geddes

A Rust XRD pattern parser with Python bindings. Supports:

• .raw (GSAS format, text based)
• .rasx (Rigaku, Zip containing Profile text)
• .xrdml (Panalytical XML-based format)
• .xy / .xye (ASCII, space-separated values)
• .csv (comma-separated values)

Usage

Load from a file path:

use geddes::load_file;

fn main() {
    let pattern = load_file("tests/data/xy/sample.xy").unwrap();
    println!("{} {}", pattern.x.len(), pattern.y.len());
}

Load from in-memory bytes (filename is used to infer the format):

use std::fs;
use std::io::Cursor;

use geddes::load_from_reader;

fn main() {
    let data = fs::read("tests/data/xy/sample.xy").unwrap();
    let cursor = Cursor::new(data);
    let pattern = load_from_reader(cursor, "sample.xy").unwrap();
    println!("{} {}", pattern.x.len(), pattern.y.len());
}

Python Usage

This crate ships Python bindings via pyo3/maturin.

Load from a file path:

import geddes

pattern = geddes.load_file("tests/data/xy/sample.xy")
print(len(pattern.x), len(pattern.y))

Load from in-memory bytes (filename is used to infer the format):

import geddes

with open("tests/data/xy/sample.xy", "rb") as f:
    data = f.read()

pattern = geddes.load_bytes(data, "sample.xy")
print(len(pattern.x), len(pattern.y))

License

MIT