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from thermof import Simulation
from thermof import Parameters
from thermof.sample import mof5_file



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par = Parameters()
# par.lammps['replication'] = '2 2 2'          # Define cell replication directly
# par.thermof['min_cell_size']= [50, 50, 50]   # Define minimum cell size to get required replication

Create Lammps data and input files



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sim = Simulation(parameters=par, mof=mof5_file)
sim.simdir = 'mof5'
sim.initialize()



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