xtb_model/
lib.rs

1// [[file:../xtb.note::3a96f242][3a96f242]]
2#![allow(nonstandard_style)]
3
4#[allow(clippy::all)]
5mod bindings {
6    include!(concat!(env!("OUT_DIR"), "/bindings.rs"));
7}
8
9pub(crate) use bindings::*;
10// 3a96f242 ends here
11
12// [[file:../xtb.note::0a60241b][0a60241b]]
13use anyhow::*;
14// 0a60241b ends here
15
16// [[file:../xtb.note::b6996cbf][b6996cbf]]
17mod raw;
18mod xtb;
19// b6996cbf ends here
20
21// [[file:../xtb.note::12b11409][12b11409]]
22pub use crate::xtb::*;
23
24/// Low level wrapper for xtb api
25pub mod libxtb {
26    pub use super::raw::*;
27}
28
29/// test data adopted from xtb-src/test/api/c_api_example.c
30pub mod test {
31    pub const ATOM_COORDS: [f64; 21] = [
32        0.00000000000000,
33        0.00000000000000,
34        -1.79755622305860,
35        0.00000000000000,
36        0.00000000000000,
37        0.95338756106749,
38        0.00000000000000,
39        0.00000000000000,
40        3.22281255790261,
41        -0.96412815539807,
42        -1.66991895015711,
43        -2.53624948351102,
44        -0.96412815539807,
45        1.66991895015711,
46        -2.53624948351102,
47        1.92825631079613,
48        0.00000000000000,
49        -2.53624948351102,
50        0.00000000000000,
51        0.00000000000000,
52        5.23010455462158,
53    ];
54    pub const ATOM_TYPES: [i32; 7] = [6, 6, 6, 1, 1, 1, 1];
55}
56// 12b11409 ends here
xtb_model/lib.rs

xtb_model/
lib.rs
