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BaseStructures.h File Reference
#include <memory>
#include <string>
#include <magic_enum/magic_enum_all.hpp>
#include <format>
#include "quill/Backend.h"
#include "quill/Frontend.h"
#include "quill/LogMacros.h"
#include "quill/Logger.h"
#include "quill/sinks/ConsoleSink.h"
#include "quill/sinks/FileSink.h"

Go to the source code of this file.

Namespaces

namespace  eonc
 RAII resource manager for the ARTn C library with global synchronization.

Enumerations

enum class  eonc::PotType {
  eonc::UNKNOWN = 0 , eonc::EMT , eonc::EXT_POT , eonc::LJ ,
  eonc::LJCLUSTER , eonc::MORSE_PT , eonc::CUH2 , eonc::TIP4P ,
  eonc::TIP4P_PT , eonc::TIP4P_H , eonc::SPCE , eonc::EAM_AL ,
  eonc::EDIP , eonc::FEHE , eonc::LENOSKY_SI , eonc::SW_SI ,
  eonc::TERSOFF_SI , eonc::VASP , eonc::LAMMPS , eonc::MPI ,
  eonc::AMS , eonc::AMS_IO , eonc::GPR , eonc::CatLearn ,
  eonc::XTB , eonc::ASE_ORCA , eonc::ASE_POT , eonc::ASE_NWCHEM ,
  eonc::METATOMIC , eonc::ZBL , eonc::SocketNWChem , eonc::RGPOT
}
enum class  eonc::JobType {
  eonc::Unknown = 0 , eonc::Process_Search , eonc::Saddle_Search , eonc::Minimization ,
  eonc::Point , eonc::Parallel_Replica , eonc::Safe_Hyperdynamics , eonc::TAD ,
  eonc::Replica_Exchange , eonc::Basin_Hopping , eonc::Hessian , eonc::Finite_Difference ,
  eonc::Nudged_Elastic_Band , eonc::Dynamics , eonc::Prefactor , eonc::Global_Optimization ,
  eonc::Structure_Comparison , eonc::Monte_Carlo , eonc::Test , eonc::GP_Surrogate ,
  eonc::OH_TST
}
enum class  eonc::OptType {
  eonc::Unknown = -1 , eonc::None = 0 , eonc::QM , eonc::CG ,
  eonc::LBFGS , eonc::FIRE , eonc::SD
}
enum class  eonc::NEBInit {
  eonc::LINEAR , eonc::IDPP , eonc::IDPP_COLLECTIVE , eonc::SIDPP ,
  eonc::SIDPP_ZBL , eonc::FILE
}
enum class  eonc::RunStatus { eonc::GOOD = 0 , eonc::FAIL_MAX_ITERATIONS , eonc::FAIL_POTENTIAL_FAILED }
enum class  eonc::DimerRotationBackend { eonc::Classical = 0 , eonc::Lanczos , eonc::Davidson , eonc::LOR }
enum class  DimerRotationBackend
enum class  JobType
enum class  NEBInit
enum class  OptType
enum class  PotType
enum class  RunStatus

Enumeration Type Documentation

◆ DimerRotationBackend

enum class eonc::DimerRotationBackend
strong

Definition at line 116 of file BaseStructures.h.

116 {
117 Classical = 0,
118 Lanczos,
119 Davidson,
120 LOR,
121};

◆ JobType

enum class eonc::JobType
strong

Definition at line 73 of file BaseStructures.h.

73 {
74 // Only add to the end of this!!!
75 Unknown = 0,
76 Process_Search,
77 Saddle_Search,
78 Minimization,
79 Point,
80 Parallel_Replica,
81 Safe_Hyperdynamics,
82 TAD,
83 Replica_Exchange,
84 Basin_Hopping,
85 Hessian,
86 Finite_Difference,
87 Nudged_Elastic_Band,
88 Dynamics,
89 Prefactor,
90 Global_Optimization,
91 Structure_Comparison,
92 Monte_Carlo,
93 Test,
94 GP_Surrogate,
95 OH_TST
96};

◆ NEBInit

enum class eonc::NEBInit
strong

Definition at line 109 of file BaseStructures.h.

109{ LINEAR, IDPP, IDPP_COLLECTIVE, SIDPP, SIDPP_ZBL, FILE };

◆ OptType

enum class eonc::OptType
strong

Definition at line 98 of file BaseStructures.h.

98 {
99 // Only add to the end of this!!!
100 Unknown = -1, // an error case
101 None = 0,
102 QM,
103 CG,
104 LBFGS,
105 FIRE,
106 SD
107};

◆ PotType

enum class eonc::PotType
strong

Definition at line 36 of file BaseStructures.h.

36 {
37 // Only add to the end of this!!!
38 UNKNOWN = 0,
39 EMT,
40 EXT_POT,
41 LJ,
42 LJCLUSTER,
43 MORSE_PT,
44 CUH2,
45 TIP4P,
46 TIP4P_PT,
47 TIP4P_H,
48 SPCE,
49 EAM_AL,
50 EDIP,
51 FEHE,
52 LENOSKY_SI,
53 SW_SI,
54 TERSOFF_SI,
55 VASP,
56 LAMMPS,
57 MPI,
58 // Add newer entries here
59 AMS,
60 AMS_IO,
61 GPR,
62 CatLearn,
63 XTB,
64 ASE_ORCA,
65 ASE_POT,
66 ASE_NWCHEM,
67 METATOMIC,
68 ZBL,
69 SocketNWChem,
70 RGPOT
71};

◆ RunStatus

enum class eonc::RunStatus
strong

Definition at line 111 of file BaseStructures.h.

111{ GOOD = 0, FAIL_MAX_ITERATIONS, FAIL_POTENTIAL_FAILED };