Luthaf

using PyCall

# Change that to whatever packages you need.
const PACKAGES = ["pyyaml"]

# Import pip
try
    @pyimport pip
catch
    # If it is not found, install it

Luthaf

trait Potential {
    fn energy(&self) -> f64;
}

// This is just a marker trait, to know which potentials can be used as pair
// potentials. I also have AnglePotential, GlobalPotential, ...
trait PairPotential: Potential {}

impl Clone for Box<PairPotential> {
    fn clone(&self) -> Box<PairPotential> {

Luthaf

pairs:  # Non bonded atoms pairs
  - atoms: [*, *]  # Default value
    type: NullPotential
  - atoms: [He, He]
    type: LennardJones
    sigma: 3.4 A
    epsilon: 0.45 kJ/mol
  - atoms: [He, Ar]
    type: LennardJones
    sigma: 2.8 A

Luthaf

#include "Foo.hpp"
#include <iostream>
using namespace std;


Foo::Foo(int _a, int _b): a(_a), b(_b){
    cout << "C++ side, constructor" << endl;
}

Foo::~Foo(){