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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`
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// 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(); | |
} |
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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 |
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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 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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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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