eqm.h

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/*
 *            Copyright 2009-2020 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.
 * You may obtain a copy of the License at
 *
 *              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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_EQM_H
#define VOTCA_XTP_EQM_H
 
// Local VOTCA includes
#include "votca/xtp/gwbse.h"
#include "votca/xtp/parallelxjobcalc.h"
#include "votca/xtp/qmpackagefactory.h"
#include "votca/xtp/segment.h"
 
namespace votca {
namespace xtp {
 
class EQM final : public ParallelXJobCalc<std::vector<Job> > {
 public:
  std::string Identify() const { return "eqm"; }
 
  Job::JobResult EvalJob(const Topology &top, Job &job, QMThread &opThread);
 
  void CleanUp() { ; }
  void WriteJobFile(const Topology &top);
  void ReadJobFile(Topology &) { return; }
 
 protected:
  void ParseSpecificOptions(const tools::Property &user_options);
 
 private:
  void WriteLoggerToFile(const std::string &logfile, Logger &logger);
 
  void SetJobToFailed(Job::JobResult &jres, Logger &pLog,
                      const std::string &errormessage);
 
  tools::Property package_options_;
  tools::Property gwbse_options_;
  tools::Property esp_options_;
 
  // what to do
  bool do_dft_input_ = false;
  bool do_dft_run_ = false;
  bool do_dft_parse_ = false;
  bool do_gwbse_ = false;
  bool do_esp_ = false;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_EQM_H