pymatgen.io.lammps package

Subpackages

Submodules

• pymatgen.io.lammps.data module
  • CombinedData
    • CombinedData.as_lammpsdata()
    • CombinedData.disassemble()
    • CombinedData.from_ff_and_topologies()
    • CombinedData.from_files()
    • CombinedData.from_lammpsdata()
    • CombinedData.from_structure()
    • CombinedData.get_string()
    • CombinedData.parse_xyz()
    • CombinedData.structure
  • ForceField
    • ForceField.masses
    • ForceField.force_field
    • ForceField.maps
    • ForceField.from_dict()
    • ForceField.from_file()
    • ForceField.to_file()
  • LammpsBox
    • LammpsBox.get_box_shift()
    • LammpsBox.get_string()
    • LammpsBox.to_lattice()
    • LammpsBox.volume
  • LammpsData
    • LammpsData.disassemble()
    • LammpsData.from_ff_and_topologies()
    • LammpsData.from_file()
    • LammpsData.from_structure()
    • LammpsData.get_string()
    • LammpsData.set_charge_atom()
    • LammpsData.set_charge_atom_type()
    • LammpsData.structure
    • LammpsData.write_file()
  • Topology
    • Topology.from_bonding()
  • lattice_2_lmpbox()
• pymatgen.io.lammps.generators module
  • BaseLammpsGenerator
    • BaseLammpsGenerator.calc_type
    • BaseLammpsGenerator.get_input_set()
    • BaseLammpsGenerator.keep_stages
    • BaseLammpsGenerator.settings
    • BaseLammpsGenerator.template
  • LammpsMinimization
    • LammpsMinimization.atom_style
    • LammpsMinimization.boundary
    • LammpsMinimization.dimension
    • LammpsMinimization.force_field
    • LammpsMinimization.read_data
    • LammpsMinimization.units
• pymatgen.io.lammps.inputs module
  • LammpsInputFile
    • LammpsInputFile.add_commands()
    • LammpsInputFile.add_stage()
    • LammpsInputFile.append()
    • LammpsInputFile.contains_command()
    • LammpsInputFile.from_file()
    • LammpsInputFile.from_string()
    • LammpsInputFile.get_args()
    • LammpsInputFile.get_string()
    • LammpsInputFile.merge_stages()
    • LammpsInputFile.ncomments
    • LammpsInputFile.nstages
    • LammpsInputFile.remove_command()
    • LammpsInputFile.remove_stage()
    • LammpsInputFile.rename_stage()
    • LammpsInputFile.set_args()
    • LammpsInputFile.stages_names
    • LammpsInputFile.write_file()
  • LammpsRun
    • LammpsRun.md()
    • LammpsRun.template_dir
    • LammpsRun.write_inputs()
  • LammpsTemplateGen
    • LammpsTemplateGen.get_input_set()
• pymatgen.io.lammps.outputs module
  • LammpsDump
    • LammpsDump.as_dict()
    • LammpsDump.from_dict()
    • LammpsDump.from_string()
  • parse_lammps_dumps()
  • parse_lammps_log()
• pymatgen.io.lammps.sets module
  • LammpsInputSet
    • LammpsInputSet.from_directory()
    • LammpsInputSet.validate()
• pymatgen.io.lammps.utils module
  • LammpsRunner
    • LammpsRunner.run()
  • Polymer

Module contents

IO for LAMMPS