pylammpsmpi.wrapper package

Submodules

• pylammpsmpi.wrapper.ase module
  • LammpsASELibrary
    • LammpsASELibrary.close()
    • LammpsASELibrary.interactive_cells_getter()
    • LammpsASELibrary.interactive_cells_setter()
    • LammpsASELibrary.interactive_energy_pot_getter()
    • LammpsASELibrary.interactive_energy_tot_getter()
    • LammpsASELibrary.interactive_forces_getter()
    • LammpsASELibrary.interactive_indices_getter()
    • LammpsASELibrary.interactive_indices_setter()
    • LammpsASELibrary.interactive_lib_command()
    • LammpsASELibrary.interactive_positions_getter()
    • LammpsASELibrary.interactive_positions_setter()
    • LammpsASELibrary.interactive_pressures_getter()
    • LammpsASELibrary.interactive_steps_getter()
    • LammpsASELibrary.interactive_stress_getter()
    • LammpsASELibrary.interactive_structure_setter()
    • LammpsASELibrary.interactive_temperatures_getter()
    • LammpsASELibrary.interactive_velocities_getter()
    • LammpsASELibrary.interactive_volume_getter()
    • LammpsASELibrary.set_fix_external_callback()
  • UnfoldingPrism
    • UnfoldingPrism.f2qdec()
    • UnfoldingPrism.f2s()
    • UnfoldingPrism.get_lammps_prism_str()
    • UnfoldingPrism.pos_to_lammps()
    • UnfoldingPrism.unfold_cell()
  • cell_is_skewed()
  • get_fixed_atom_boolean_vector()
  • get_lammps_indicies_from_ase_indices()
  • get_lammps_indicies_from_ase_structure()
  • get_species_indices_dict()
  • get_species_symbols()
  • get_structure_indices()
  • set_selective_dynamics()
• pylammpsmpi.wrapper.base module
  • LammpsBase
    • LammpsBase.command()
    • LammpsBase.create_atoms()
    • LammpsBase.extract_atom()
    • LammpsBase.extract_box()
    • LammpsBase.extract_compute()
    • LammpsBase.extract_fix()
    • LammpsBase.extract_global()
    • LammpsBase.extract_setting()
    • LammpsBase.extract_variable()
    • LammpsBase.file()
    • LammpsBase.find_compute_neighlist()
    • LammpsBase.find_fix_neighlist()
    • LammpsBase.find_pair_neighlist()
    • LammpsBase.gather_atoms()
    • LammpsBase.generate_atoms()
    • LammpsBase.get_natoms()
    • LammpsBase.get_neighlist()
    • LammpsBase.get_neighlist_element_neighbors()
    • LammpsBase.get_neighlist_size()
    • LammpsBase.get_thermo()
    • LammpsBase.has_exceptions
    • LammpsBase.has_ffmpeg_support
    • LammpsBase.has_gzip_support
    • LammpsBase.has_jpeg_support
    • LammpsBase.has_png_support
    • LammpsBase.installed_packages
    • LammpsBase.natoms
    • LammpsBase.reset_box()
    • LammpsBase.scatter_atoms()
    • LammpsBase.set_fix_external_callback()
    • LammpsBase.set_variable()
    • LammpsBase.version
• pylammpsmpi.wrapper.concurrent module
  • LammpsConcurrent
    • LammpsConcurrent.close()
    • LammpsConcurrent.command()
    • LammpsConcurrent.create_atoms()
    • LammpsConcurrent.extract_atom()
    • LammpsConcurrent.extract_box()
    • LammpsConcurrent.extract_compute()
    • LammpsConcurrent.extract_fix()
    • LammpsConcurrent.extract_global()
    • LammpsConcurrent.extract_setting()
    • LammpsConcurrent.extract_variable()
    • LammpsConcurrent.file()
    • LammpsConcurrent.find_compute_neighlist()
    • LammpsConcurrent.find_fix_neighlist()
    • LammpsConcurrent.find_pair_neighlist()
    • LammpsConcurrent.gather_atoms()
    • LammpsConcurrent.generate_atoms()
    • LammpsConcurrent.get_natoms()
    • LammpsConcurrent.get_neighlist()
    • LammpsConcurrent.get_neighlist_element_neighbors()
    • LammpsConcurrent.get_neighlist_size()
    • LammpsConcurrent.get_thermo()
    • LammpsConcurrent.has_exceptions
    • LammpsConcurrent.has_ffmpeg_support
    • LammpsConcurrent.has_gzip_support
    • LammpsConcurrent.has_jpeg_support
    • LammpsConcurrent.has_png_support
    • LammpsConcurrent.installed_packages
    • LammpsConcurrent.natoms
    • LammpsConcurrent.reset_box()
    • LammpsConcurrent.scatter_atoms()
    • LammpsConcurrent.set_fix_external_callback()
    • LammpsConcurrent.set_variable()
    • LammpsConcurrent.version
  • execute_async()
• pylammpsmpi.wrapper.extended module
  • LammpsLibrary
    • LammpsLibrary.close()

Module contents