GPRHelpers.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include "Matter.h"
#include "Parameters.h"
 
#include "subprojects/gpr_optim/gpr/auxiliary/ProblemSetUp.h"
#include "subprojects/gpr_optim/structures/Structures.h"
 
namespace eonc {
 
namespace helpers {
gpr::InputParameters eon_parameters_to_gpr(const Parameters &parameters);

gpr::AtomsConfiguration eon_matter_to_atmconf(Matter *matter);

gpr::Observation eon_matter_to_init_obs(Matter *matter);
 
} // namespace helpers
 
} // namespace eonc