TestJob.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 "Job.h"
#include "Parameters.h"
 
#include <memory>
#include <utility>
 
namespace eonc {
 
class TestJob : public Job {
public:
  TestJob(std::unique_ptr<Parameters> params, Runtime &rt)
      : Job(std::move(params), rt),
        tolerance{0.01} {}
  ~TestJob() = default;
  std::vector<std::string> run();
 
private:
  double tolerance{0.01};
  void checkFullSearch();
  void checkPotentials();
  double getEnergyDiff(const std::string &potTag, double refEnergy);
  double getForceDiff(const std::string &potTag, double refForce);
};
 
} // namespace eonc