Index

A

add_atom() (qmpy.Site method) Atom (class in qmpy) atom_types (qmpy.Structure attribute)

atomic_numbers (qmpy.Structure attribute) atoms (qmpy.Site attribute)

C

Calculation (class in qmpy) calculations (qmpy.Entry attribute) cart_coord (qmpy.Site attribute) cartesian_coords (qmpy.Structure attribute) cell (qmpy.Structure attribute) chg (qmpy.Entry attribute) comment_objects (qmpy.Structure attribute)

comp (qmpy.Site attribute) (qmpy.Structure attribute) complete() (qmpy.Task method) coord (qmpy.Site attribute) coords (qmpy.Structure attribute) copy() (qmpy.Atom method) (qmpy.Structure method) create() (qmpy.Atom class method) (qmpy.Entry class method) (qmpy.Site class method)

D

do() (qmpy.Entry method)

E

elements (qmpy.Entry attribute) (qmpy.Structure attribute) energy (qmpy.Entry attribute) Entry (class in qmpy)

error_objects (qmpy.Calculation attribute) errors (qmpy.Entry attribute) (qmpy.Task attribute)

F

forces (qmpy.Structure attribute) from_atoms() (qmpy.Site class method)

full() (qmpy.Site method)

G

get_distance() (qmpy.Structure method) get_jobs() (qmpy.Task method) get_outcar() (qmpy.Calculation method)

get_sites() (qmpy.Structure method) get_volume() (qmpy.Structure method) group_atoms_by_symmetry() (qmpy.Structure method)

H

hold_objects (qmpy.Entry attribute) holds (qmpy.Entry attribute)

html (qmpy.Entry attribute)

I

inv (qmpy.Structure attribute)

is_on() (qmpy.Atom method)

J

Job (class in qmpy) jobs (qmpy.Task attribute)

joggle_atoms() (qmpy.Structure method)

K

keyword_objects (qmpy.Entry attribute) (qmpy.Structure attribute)

keywords (qmpy.Entry attribute)

L

label() (qmpy.Site method) lat_param_dict (qmpy.Structure attribute)

lat_params (qmpy.Structure attribute) latex (qmpy.Entry attribute)

M

magmom() (qmpy.Site method) magmoms (qmpy.Structure attribute) make_conventional() (qmpy.Structure method) make_primitive() (qmpy.Structure method)

mass (qmpy.Entry attribute) metrical_matrix (qmpy.Structure attribute) move() (qmpy.Entry method)

N

name (qmpy.Entry attribute) (qmpy.Structure attribute)

O

occupancy() (qmpy.Site method)

ox (qmpy.Site attribute)

P

projects (qmpy.Entry attribute) (qmpy.Task attribute)

R

read() (qmpy.Calculation static method) read_charges() (qmpy.Calculation method) read_elements() (qmpy.Calculation method) read_energies() (qmpy.Calculation method) read_lattice_vectors() (qmpy.Calculation method) read_n_ionic() (qmpy.Calculation method)

read_natoms() (qmpy.Calculation method) recenter() (qmpy.Structure method) reciprocal_lattice (qmpy.Structure attribute) red_comp (qmpy.Entry attribute) reduce() (qmpy.Structure method) reset() (qmpy.Entry method)

S

save() (qmpy.Entry method) set_magnetism() (qmpy.Structure method) set_natoms() (qmpy.Structure method) set_volume() (qmpy.Structure method) Site (class in qmpy) site_coords (qmpy.Structure attribute) site_labels (qmpy.Structure attribute) space (qmpy.Entry attribute)

spec_comp (qmpy.Entry attribute) (qmpy.Structure attribute) species (qmpy.Entry attribute) (qmpy.Structure attribute) species_types (qmpy.Structure attribute) stresses (qmpy.Structure attribute) Structure (class in qmpy) substitute() (qmpy.Structure method) symmetrize() (qmpy.Structure method)

T

Task (class in qmpy) total_energy (qmpy.Entry attribute)

transform() (qmpy.Structure method) translate() (qmpy.Structure method)

U

unit_comp (qmpy.Entry attribute) (qmpy.Structure attribute)

V

visualize() (qmpy.Entry method)

volume (qmpy.Entry attribute)

W

warning_objects (qmpy.Calculation attribute)