NudgedElasticBandJob.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 "EonLogger.h"
 
#include "Job.h"
#include "Matter.h"
#include "NudgedElasticBand.h"
#include "Parameters.h"
 
namespace eonc {
 
class NudgedElasticBandJob : public Job {
 
public:
  NudgedElasticBandJob(std::unique_ptr<Parameters> parameters)
      : Job(std::move(parameters)),
        fCallsNEB{0} {}
  ~NudgedElasticBandJob(void) = default;
  std::vector<std::string> run(void);
 
private:
  // functions
  void printEndState(NudgedElasticBand::NEBStatus status);
  void saveData(NudgedElasticBand::NEBStatus status, NudgedElasticBand *neb);
 
  // variables
  std::vector<std::string> returnFiles;
  size_t fCallsNEB;
  eonc::log::Scoped m_log;
};
 
} // namespace eonc
 
using eonc::NudgedElasticBandJob;