xtp_bind_calculators.h

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/*
 * Copyright 2009-2023 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
#ifndef XTP_BIND_CALCULATORS_H_
#define XTP_BIND_CALCULATORS_H_
 
#include "votca/tools/property.h"
#include "votca/xtp/calculatorfactory.h"
#include "votca/xtp/qmcalculator.h"
#include <iostream>
#include <map>
#include <memory>
 
using namespace votca;
 
namespace pyxtp {

void call_calculator(const std::string& calculatorName,
                     const std::map<std::string, std::string>& dict);
 
class XTPCalculators {
 public:
  void Initialize(const std::string& calculatorName, Index nThreads,
                  votca::tools::Property prop);
  void Run(const std::string& statefile, Index nFrames, Index firstFrame,
           bool save);
 
 private:
  std::unique_ptr<xtp::QMCalculator> calculator_;
};
 
}  // namespace pyxtp
 
#endif  // XTP_BIND_CALCULATORS_H_