source: src/Fragmentation/Automation/Jobs/MPQCCommandJob.hpp@ cc276e

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Last change on this file since cc276e was cc276e, checked in by Frederik Heber <heber@…>, 13 years ago

Added MPQCCommandJob and result container MPQCData.

  • MPQCData contains data to be serialized into FragmentResult.
  • MPQCCommandJob implements mpqc-specific result extractor.
  • added unit test for MPQCCommandJob.
  • added unit test for MPQCData.
  • Property mode set to 100644
File size: 959 bytes
Line 
1/*
2 * MPQCJob.hpp
3 *
4 * Created on: Feb 05, 2012
5 * Author: heber
6 */
7
8#ifndef MPQCCOMMANDJOB_HPP_
9#define MPQCCOMMANDJOB_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <string>
17
18#include "Results/FragmentResult.hpp"
19#include "Jobs/SystemCommandJob.hpp"
20
21#include "Jobs/MPQCCommandJob_MPQCData.hpp"
22
23class MPQCCommandJobTest;
24
25/** This class calls mpqc for solving a specific Hartree Fock problem.
26 *
27 */
28class MPQCCommandJob : public SystemCommandJob
29{
30 //!> grant unit test access
31 friend class MPQCCommandJobTest;
32public:
33 MPQCCommandJob(const std::string _inputfile, const JobId_t _JobId);
34 ~MPQCCommandJob();
35
36private:
37 //!> class that contains energy and forces and serialization capabilities
38 MPQCData data;
39
40 FragmentResult::ptr extractResult(const std::string &resultstring);
41 static const std::string keyword_energy;
42 static const std::string keyword_forces;
43};
44
45
46#endif /* MPQCCOMMANDJOB_HPP_ */
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