Index

A

add_structure() (packmol_util.packmol_inp.PackmolInp method) add_template() (packmol_util.builder.AmorphousBuilder method)

AmorphousBuilder (class in packmol_util.builder) average_atomic_weight() (packmol_util.packmol.Packmol method)

B

build() (packmol_util.builder.AmorphousBuilder method)

C

cell_length_from_number_density() (packmol_util.packmol.Packmol method) center_vertex_distance (packmol_util.model.TetrahedralUnitFncSpec attribute) compute_cell_sizes() (packmol_util.packmol.Packmol method)

compute_element_counts() (packmol_util.packmol.Packmol method) Config (class in packmol_util.config) count_atoms_in_xyz() (packmol_util.packmol.Packmol method)

E

element_info (packmol_util.config.Config attribute)

F

fnc_distance_ranges (packmol_util.model.TetrahedralUnitFncSpec attribute)

fnc_pairs_in_template (packmol_util.model.TetrahedralUnitFncSpec attribute)

G

get_atomic_weight() (packmol_util.packmol.Packmol static method)

get_unit_atom_count() (packmol_util.packmol.Packmol method)

I

install() (in module packmol_util.install)

L

load_yaml() (packmol_util.config.Config class method)

M

main() (in module packmol_util.install) make_atomic_mixture_recipe() (in module packmol_util.model) make_material_recipe() (in module packmol_util.model) make_tetrahedral_unit_fnc_pairs() (in module packmol_util.model) make_tetrahedral_unit_fnc_spec_from_ranges() (in module packmol_util.model) mass_density_from_number_density() (packmol_util.packmol.Packmol method) mass_density_g_cm3 (packmol_util.config.Config attribute) MaterialRecipe (class in packmol_util.model) minimum_separation (packmol_util.config.Config attribute)

module packmol_util packmol_util.builder packmol_util.config packmol_util.install packmol_util.model packmol_util.packmol packmol_util.packmol_inp packmol_util.param multiplier (packmol_util.builder.AmorphousBuilder property)

N

N_tot (packmol_util.config.Config attribute) number (packmol_util.model.StructureSpec attribute)

number_density_A3 (packmol_util.config.Config attribute) number_density_from_mass_density() (packmol_util.packmol.Packmol method)

O

output_prefix (packmol_util.config.Config attribute)

P

packing_radii_by_atom_symbol (packmol_util.model.StructureSpec attribute) Packmol (class in packmol_util.packmol) packmol_bin (packmol_util.config.Config attribute) packmol_util module packmol_util.builder module packmol_util.config module packmol_util.install module

packmol_util.model module packmol_util.packmol module packmol_util.packmol_inp module packmol_util.param module PackmolInp (class in packmol_util.packmol_inp)

R

ratios (packmol_util.config.Config attribute) (packmol_util.model.MaterialRecipe attribute)

run_packmol() (packmol_util.packmol.Packmol method)

S

solve_packing_radii_from_pair_distances() (in module packmol_util.model) structures (packmol_util.model.MaterialRecipe attribute)

StructureSpec (class in packmol_util.model) symbols (packmol_util.model.MaterialRecipe attribute)

T

TetrahedralUnitFncSpec (class in packmol_util.model)

total_atom_count (packmol_util.model.MaterialRecipe attribute)

V

vertex_vertex_distance (packmol_util.model.TetrahedralUnitFncSpec attribute)

W

write() (packmol_util.packmol_inp.PackmolInp method) write_fnc_file() (packmol_util.packmol.Packmol method) write_single_atom_xyz() (in module packmol_util.model) (packmol_util.packmol.Packmol method)

write_tetrahedral_unit_xyz() (in module packmol_util.model) write_xyz_template() (in module packmol_util.model)

X

xyz_file (packmol_util.model.StructureSpec attribute)

xyz_to_poscar() (packmol_util.packmol.Packmol method)