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+#!/usr/bin/env python%0Afrom lammps_interface.lammps_main import LammpsSimulation%0Afrom lammps_interface.structure_data import from_CIF, write_CIF, write_RASPA_CIF, write_RASPA_sim_files, MDMC_config%0Afrom lammps_interface.InputHandler import Options%0A%0A# command line parsing%0Aoptions = Options()%0Asim = LammpsSimulation(options)%0Acell, graph = from_CIF(options.cif_file)%0Asim.set_cell(cell)%0Asim.set_graph(graph)%0Asim.split_graph()%0Asim.assign_force_fields()%0Asim.compute_simulation_size()%0Asim.merge_graphs()%0Aif options.output_cif:%0A    print(%22CIF file requested. Exiting...%22)%0A    write_CIF(graph, cell)%0A    sys.exit()%0Asim.write_lammps_files()%0A%0A# Additional capability to write RASPA files if requested%0Aif options.output_raspa:%0A    print(%22Writing RASPA files to current WD%22)%0A    classifier = 1%0A    write_RASPA_CIF(graph, cell, classifier)%0A    write_RASPA_sim_files(sim, classifier)%0A    this_config = MDMC_config(sim)%0A    sim.set_MDMC_config(this_config)%0A

Add lammps_interface CLI.