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@g-bauer
Last active January 6, 2017 00:06
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Invoking `cargo run --example=molid_error --release` throws error: `thread 'main' panicked at 'assertion failed: new_molid < old_molid', lumol/src/core/src/sys/systems.rs:380`
// Lumol, an extensible molecular simulation engine
// Copyright (C) 2015-2016 G. Fraux — BSD license
extern crate lumol;
extern crate lumol_input as input;
use lumol::sys::Trajectory;
use std::path::Path;
fn works() {
let data_dir = Path::new(file!()).parent().unwrap().join("data");
let configuration = data_dir.join("spc_works.xyz");
Trajectory::open(configuration)
.and_then(|mut traj| traj.read_guess_bonds())
.unwrap();
}
fn error() {
let data_dir = Path::new(file!()).parent().unwrap().join("data");
let configuration = data_dir.join("spc_error.xyz");
Trajectory::open(configuration)
.and_then(|mut traj| traj.read_guess_bonds())
.unwrap();
}
fn main() {
works();
error();
}
3
MC_STEP: 0
H -7.3113215869188597 -4.2813742245186086 5.1497674562148656
H -6.9516847627516745 -2.8471649332112117 4.4564961792745361
O -7.0584397177598799 -3.3300800971698754 5.3260945486382170
3
MC_STEP: 0
H -7.3113215869188597 -4.2813742245186086 5.1497674562148656
O -7.0584397177598799 -3.3300800971698754 5.3260945486382170
H -6.9516847627516745 -2.8471649332112117 4.4564961792745361
3
MC_STEP: 0
O -7.0584397177598799 -3.3300800971698754 5.3260945486382170
H -7.3113215869188597 -4.2813742245186086 5.1497674562148656
H -6.9516847627516745 -2.8471649332112117 4.4564961792745361
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