packmol_util

• packmol_util package
  • Submodules
  • packmol_util.builder module
    • AmorphousBuilder
      • AmorphousBuilder.add_template()
      • AmorphousBuilder.build()
      • AmorphousBuilder.multiplier
  • packmol_util.config module
    • Config
      • Config.N_tot
      • Config.element_info
      • Config.load_yaml()
      • Config.mass_density_g_cm3
      • Config.minimum_separation
      • Config.number_density_A3
      • Config.output_prefix
      • Config.packmol_bin
      • Config.ratios
  • packmol_util.install module
    • install()
    • main()
  • packmol_util.model module
    • MaterialRecipe
      • MaterialRecipe.ratios
      • MaterialRecipe.structures
      • MaterialRecipe.symbols
      • MaterialRecipe.total_atom_count
    • StructureSpec
      • StructureSpec.number
      • StructureSpec.packing_radii_by_atom_symbol
      • StructureSpec.xyz_file
    • TetrahedralUnitFncSpec
      • TetrahedralUnitFncSpec.center_vertex_distance
      • TetrahedralUnitFncSpec.fnc_distance_ranges
      • TetrahedralUnitFncSpec.fnc_pairs_in_template
      • TetrahedralUnitFncSpec.vertex_vertex_distance
    • make_atomic_mixture_recipe()
    • make_material_recipe()
    • make_tetrahedral_unit_fnc_pairs()
    • make_tetrahedral_unit_fnc_spec_from_ranges()
    • solve_packing_radii_from_pair_distances()
    • write_single_atom_xyz()
    • write_tetrahedral_unit_xyz()
    • write_xyz_template()
  • packmol_util.packmol module
    • Packmol
      • Packmol.average_atomic_weight()
      • Packmol.cell_length_from_number_density()
      • Packmol.compute_cell_sizes()
      • Packmol.compute_element_counts()
      • Packmol.count_atoms_in_xyz()
      • Packmol.get_atomic_weight()
      • Packmol.get_unit_atom_count()
      • Packmol.mass_density_from_number_density()
      • Packmol.number_density_from_mass_density()
      • Packmol.run_packmol()
      • Packmol.write_fnc_file()
      • Packmol.write_single_atom_xyz()
      • Packmol.xyz_to_poscar()
  • packmol_util.packmol_inp module
    • PackmolInp
      • PackmolInp.add_structure()
      • PackmolInp.write()
  • packmol_util.param module