sampledoc

simulationLAMMPS1 Class API

Derived class for structure container

class simulationLAMMPS1.SimulationLAMMPS1(name, verbose=False)[source]

Bases: simulation.Simulation

Dervied class implementing input/output methods specific to an application

setCoeffs(pairCoeffDct={}, bondCoeffDct={})[source]

Set coefficients for input file write. Specific to this derived class

Args:
pairCoeffDct (dict) dictionary of potential parameters eg... {(“Si”, “epsilon”):2.30, (“Si”, “sigma”):1.0, (“C”, “epsilon”):0.50, (“C”, “sigma”): 0.1 } bondCoeffDct (dict) dictionary of potentail parameters for bonds
writeInput(inputName)[source]

Write out a LAMMPS input data file from all available held data (particles, bonds, angles, dihedrals)

Args:
inputName (str) name of LAMMPS input file to write