/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | simulationinput.h | 80 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,
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H A D | simulationinputhandle.cpp | 57 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()
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H A D | simulationinput.cpp | 49 void applyGlobalSimulationState(const SimulationInput& simulationInput, in applyGlobalSimulationState() 59 void applyLocalState(const SimulationInput& simulationInput, in applyLocalState()
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H A D | simulationinputhandle.h | 78 class SimulationInput; variable 157 [[nodiscard]] SimulationInput* get() const noexcept;
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/ |
H A D | README | 143 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
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | template_simulation.py | 33 from simulation import Simulation,SimulationInput,SimulationAnalyzer 103 class TemplateSimulationInput(SimulationInput):
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H A D | qmcpack_converters.py | 49 from simulation import Simulation,SimulationInput,SimulationAnalyzer 94 class Pw2qmcpackInput(SimulationInput): 386 class Convert4qmcInput(SimulationInput): 831 class PyscfToAfqmcInput(SimulationInput):
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H A D | vasp.py | 29 from simulation import Simulation,SimulationInput,SimulationAnalyzer
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H A D | quantum_package_input.py | 23 from simulation import SimulationInput 285 class QuantumPackageInput(SimulationInput):
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H A D | pwscf_postprocessors.py | 111 from simulation import Simulation,SimulationInput,SimulationAnalyzer,NullSimulationAnalyzer 264 class NamelistInput(SimulationInput):
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H A D | simulation.py | 82 class SimulationInput(NexusCore): class 242 input_type = SimulationInput 1432 class NullSimulationInput(SimulationInput): 1514 class SimulationInputTemplateDev(SimulationInput): 1591 class SimulationInputMultiTemplateDev(SimulationInput):
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H A D | gamess_input.py | 41 from simulation import SimulationInput 707 class GamessInput(SimulationInput,GIbase):
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H A D | rmg_input.py | 9 from simulation import SimulationInput 3133 class RmgInput(SimulationInput):
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H A D | vasp_input.py | 46 from simulation import SimulationInput 1270 class VaspInput(SimulationInput,Vobj):
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H A D | pwscf_input.py | 60 from simulation import SimulationInput 1373 class PwscfInput(SimulationInput):
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H A D | qmcpack_input.py | 150 from simulation import SimulationInput,SimulationInputTemplate 2982 class QmcpackInput(SimulationInput,Names): 4087 class BundledQmcpackInput(SimulationInput):
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/ |
H A D | test_simulation_module.py | 11 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 …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | runner.cpp.preplumed | 1100 // 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.
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