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Searched refs:SimulationInput (Results 1 – 18 of 18) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dsimulationinput.h80 class SimulationInput
83 SimulationInput(const char* tprFilename, const char* cpiFilename);
115 void applyGlobalSimulationState(const SimulationInput& simulationInput,
121 std::unique_ptr<t_state> globalSimulationState(const SimulationInput&);
122 void applyGlobalInputRecord(const SimulationInput&, t_inputrec*);
123 void applyGlobalTopology(const SimulationInput&, gmx_mtop_t*);
152 void applyLocalState(const SimulationInput& simulationInput,
H A Dsimulationinputhandle.cpp57 class SimulationInput class
60 SimulationInput(const char* tprFilename, const char* cpiFilename) : in SimulationInput() function in gmx::SimulationInput
74 explicit SimulationInputHandleImpl(std::shared_ptr<SimulationInput> input) : in SimulationInputHandleImpl()
84 [[nodiscard]] SimulationInput* simulationInput() const { return simulationInput_.get(); } in simulationInput()
98 std::shared_ptr<SimulationInput> simulationInput_;
166 SimulationInput* SimulationInputHandle::get() const noexcept in get()
193 auto simulationInput = std::make_unique<SimulationInput>(tprFilename, cpiFilename); in makeSimulationInput()
H A Dsimulationinput.cpp49 void applyGlobalSimulationState(const SimulationInput& simulationInput, in applyGlobalSimulationState()
59 void applyLocalState(const SimulationInput& simulationInput, in applyLocalState()
H A Dsimulationinputhandle.h78 class SimulationInput; variable
157 [[nodiscard]] SimulationInput* get() const noexcept;
/dports/science/qmcpack/qmcpack-3.11.0/nexus/
H A DREADME143 Contains Simulation, SimulationInput, and SimulationAnalyzer
175 SimulationInput: qmcpack_input.py
190 SimulationInput: pwscf_input.py (read/write any input file)
196 SimulationInput: vasp_input.py (read/write any input file)
202 SimulationInput: gamess_input.py (read/write any input file)
208 SimulationInput: sqd_input.py
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dtemplate_simulation.py33 from simulation import Simulation,SimulationInput,SimulationAnalyzer
103 class TemplateSimulationInput(SimulationInput):
H A Dqmcpack_converters.py49 from simulation import Simulation,SimulationInput,SimulationAnalyzer
94 class Pw2qmcpackInput(SimulationInput):
386 class Convert4qmcInput(SimulationInput):
831 class PyscfToAfqmcInput(SimulationInput):
H A Dvasp.py29 from simulation import Simulation,SimulationInput,SimulationAnalyzer
H A Dquantum_package_input.py23 from simulation import SimulationInput
285 class QuantumPackageInput(SimulationInput):
H A Dpwscf_postprocessors.py111 from simulation import Simulation,SimulationInput,SimulationAnalyzer,NullSimulationAnalyzer
264 class NamelistInput(SimulationInput):
H A Dsimulation.py82 class SimulationInput(NexusCore): class
242 input_type = SimulationInput
1432 class NullSimulationInput(SimulationInput):
1514 class SimulationInputTemplateDev(SimulationInput):
1591 class SimulationInputMultiTemplateDev(SimulationInput):
H A Dgamess_input.py41 from simulation import SimulationInput
707 class GamessInput(SimulationInput,GIbase):
H A Drmg_input.py9 from simulation import SimulationInput
3133 class RmgInput(SimulationInput):
H A Dvasp_input.py46 from simulation import SimulationInput
1270 class VaspInput(SimulationInput,Vobj):
H A Dpwscf_input.py60 from simulation import SimulationInput
1373 class PwscfInput(SimulationInput):
H A Dqmcpack_input.py150 from simulation import SimulationInput,SimulationInputTemplate
2982 class QmcpackInput(SimulationInput,Names):
4087 class BundledQmcpackInput(SimulationInput):
/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/
H A Dtest_simulation_module.py11 from simulation import Simulation,SimulationInput,SimulationAnalyzer
17 class SimulationInputForTests(SimulationInput):
19 SimulationInput.__init__(self,*args,**kwargs)
393 from simulation import SimulationInput
398 si = SimulationInput()
473 from simulation import SimulationInput
483 assert(isinstance(si_empty,SimulationInput))
603 from simulation import SimulationInput
636 assert(isinstance(si_empty,SimulationInput))
764 from simulation import Simulation,SimulationInput
[all …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Drunner.cpp.preplumed1100 // TODO: (#3652) Synchronize filesystem state, SimulationInput contents, and program
1103 // Write checkpoint or provide hook to update SimulationInput.
1104 // If there was a checkpoint file, SimulationInput contains more information
1108 // of SimulationInput is not dependent on its creation method.
1999 * See issue #3652 for near-term refinements to the SimulationInput interface.