21 releases

0.10.41 Feb 15, 2024
0.10.40 Aug 29, 2023
0.10.4 May 17, 2023
0.10.3 Aug 27, 2022
0.4.0 Oct 30, 2015

#37 in Science

Download history 25/week @ 2023-12-22 23/week @ 2023-12-29 290/week @ 2024-01-05 120/week @ 2024-01-12 283/week @ 2024-01-19 337/week @ 2024-01-26 1279/week @ 2024-02-02 1242/week @ 2024-02-09 1469/week @ 2024-02-16 1056/week @ 2024-02-23 620/week @ 2024-03-01 699/week @ 2024-03-08 780/week @ 2024-03-15 482/week @ 2024-03-22 437/week @ 2024-03-29 340/week @ 2024-04-05

2,158 downloads per month

BSD-3-Clause

4MB
22K SLoC

C++ 18K SLoC // 0.1% comments Rust 3.5K SLoC // 0.0% comments Python 343 SLoC // 0.2% comments C 89 SLoC // 0.1% comments Shell 38 SLoC // 0.3% comments

chemfiles.rs

Test status codecov.io Documentation

Rust binding for the chemfiles library.

Documentation

Usage

Add this to your Cargo.toml file:

[dependencies]
chemfiles = "0.10"

Here is a simple usage example. See the examples folder for additional examples.

use chemfiles::{Trajectory, Frame};

fn main() {
    let mut trajectory = Trajectory::open("filename.xyz", 'r').unwrap();
    let mut frame = Frame::new();

    trajectory.read(&mut frame).unwrap();

    println!("There are {} atoms in the frame", frame.size());

    let positions = frame.positions();

    // Do awesome things with the positions here !
}

Bug reports, feature requests

Please report any bug you find and any feature you may want as a Github issue.

Dependencies