Index

A

Account (class in qmpy) Account.DoesNotExist Account.MultipleObjectsReturned activate() (qmpy.Host method) add_atom() (qmpy.Site method) (qmpy.Structure method) add_phase() (qmpy.PhaseData method) add_phases() (qmpy.PhaseData method) address_errors() (qmpy.Calculation method)

Allocation (class in qmpy) Allocation.DoesNotExist Allocation.MultipleObjectsReturned Atom (class in qmpy) Atom.DoesNotExist Atom.MultipleObjectsReturned atom_types (qmpy.Structure property) atomic_numbers (qmpy.Structure property) atoms (qmpy.Site property) (qmpy.Structure property)

B

backup() (qmpy.Calculation method)

bound_elements (qmpy.PhaseSpace property) bound_space (qmpy.PhaseSpace property)

C

c (qmpy.Entry property) Calculation (class in qmpy) Calculation.DoesNotExist Calculation.MultipleObjectsReturned calculations (qmpy.Entry property) cart_coord (qmpy.Atom property) (qmpy.Site property) cartesian_coords (qmpy.Structure property) cell (qmpy.Structure property) check_host() (qmpy.Host method) check_running() (qmpy.Host method) chempot_dimension (qmpy.PhaseSpace property) chempot_scan() (qmpy.PhaseSpace method) chg (qmpy.Entry property) clear_all() (qmpy.PhaseSpace method) clear_analysis() (qmpy.PhaseSpace method) clear_data() (qmpy.PhaseSpace method) cliques (qmpy.PhaseSpace property) co_spin_objects (qmpy.Calculation property) comment_objects (qmpy.Structure property) comp (qmpy.Composition property) (qmpy.Site property) (qmpy.Structure property) comp() (qmpy.PhaseSpace method)

comp_dimension (qmpy.PhaseSpace property) compare() (qmpy.Structure method) complete() (qmpy.Task method) Composition (class in qmpy) Composition.DoesNotExist Composition.MultipleObjectsReturned compress() (qmpy.Calculation method) compute_formation_energies() (qmpy.PhaseSpace method) compute_stabilities() (qmpy.PhaseSpace method) compute_stability() (qmpy.PhaseSpace method) coord (qmpy.Atom property) (qmpy.Site property) coord() (qmpy.PhaseSpace method) coords (qmpy.Structure property) copy() (qmpy.Atom method) (qmpy.Calculation method) (qmpy.Structure method) create() (qmpy.Atom class method) (qmpy.Entry static method) (qmpy.Host static method) (qmpy.Project static method) (qmpy.Site static method) (qmpy.Structure static method) create_vacuum() (qmpy.Structure method)

D

deactivate() (qmpy.Host method) delta_e (qmpy.Composition property) do() (qmpy.Entry method) DOS (class in qmpy)

DOS.DoesNotExist DOS.MultipleObjectsReturned dual_spaces (qmpy.PhaseSpace property) dump() (qmpy.PhaseData method)

E

Element (class in qmpy) Element.DoesNotExist Element.MultipleObjectsReturned elements (qmpy.Entry property) (qmpy.PhaseSpace property) (qmpy.Structure property) energy (qmpy.DOS property) (qmpy.Entry property) Entry (class in qmpy)

Entry.DoesNotExist Entry.MultipleObjectsReturned error_objects (qmpy.Calculation property) errors (qmpy.Entry property) (qmpy.Task property) experiment (qmpy.Composition property) ExptFormationEnergy (class in qmpy) ExptFormationEnergy.DoesNotExist ExptFormationEnergy.MultipleObjectsReturned

F

find_lattice_points_by_transform() (qmpy.Structure method) find_lattice_points_within_distance() (qmpy.Structure method) find_nearest_neighbors() (qmpy.Structure method) find_reaction_mus() (qmpy.PhaseSpace method) Fit (class in qmpy) Fit.DoesNotExist

Fit.MultipleObjectsReturned forces (qmpy.Atom property) (qmpy.Structure property) FormationEnergy (class in qmpy) FormationEnergy.DoesNotExist FormationEnergy.MultipleObjectsReturned from_atoms() (qmpy.Site class method)

G

gclp() (qmpy.PhaseSpace method) get() (qmpy.Composition class method) (qmpy.Element class method) (qmpy.Operation class method) (qmpy.Prototype class method) (qmpy.Species class method) get_distance() (qmpy.Structure method) get_hull_points() (qmpy.PhaseSpace method) get_intensities() (qmpy.XRD method) get_jobs() (qmpy.Task method) get_kpoint_mesh_by_increment() (qmpy.Structure method) get_kpoint_mesh_with_sympy() (qmpy.Structure method) get_lattice_network() (qmpy.Structure method) get_list() (qmpy.Composition class method) get_minima() (qmpy.PhaseSpace method)

get_outcar() (qmpy.Calculation method) get_pair_distances() (qmpy.PDF method) get_phase_data() (qmpy.PhaseData method) get_phase_diagram() (qmpy.PhaseSpace method) get_project() (qmpy.Host method) get_projected_dos() (qmpy.DOS method) get_qhull() (qmpy.PhaseSpace method) get_reaction() (qmpy.PhaseSpace method) get_reactions() (qmpy.PhaseSpace method) get_site() (qmpy.Spacegroup method) get_sites() (qmpy.Structure method) get_tie_lines_by_gclp() (qmpy.PhaseSpace method) get_volume() (qmpy.Structure method) graph (qmpy.PhaseSpace property) ground_state (qmpy.Composition property) group_atoms_by_symmetry() (qmpy.Structure method)

H

hold_objects (qmpy.Entry property) holds (qmpy.Entry property) Host (class in qmpy) Host.DoesNotExist Host.MultipleObjectsReturned html (qmpy.Entry property)

Hubbard (class in qmpy) Hubbard.DoesNotExist Hubbard.MultipleObjectsReturned HubbardCorrection (class in qmpy) HubbardCorrection.DoesNotExist HubbardCorrection.MultipleObjectsReturned hull (qmpy.PhaseSpace property)

I

icsd_delta_e (qmpy.Composition property) in_bounds() (qmpy.PhaseSpace method) in_space() (qmpy.PhaseSpace method) index (qmpy.Atom property)

inv (qmpy.Structure property) is_buerger_cell() (qmpy.Structure method) is_niggli_cell() (qmpy.Structure method) is_on() (qmpy.Atom method)

J

Job (class in qmpy) Job.DoesNotExist

Job.MultipleObjectsReturned jobs (qmpy.Task property) joggle_atoms() (qmpy.Structure method)

K

keyword_objects (qmpy.Entry property) (qmpy.Structure property)

keywords (qmpy.Entry property)

L

label (qmpy.Site property) lat_param_dict (qmpy.Structure property) lat_param_string() (qmpy.Structure method) lat_params (qmpy.Structure property) latex (qmpy.Entry property)

load() (qmpy.PhaseSpace method) load_library() (qmpy.PhaseData method) load_oqmd() (qmpy.PhaseData method) lp (qmpy.Structure property) lp_factor() (qmpy.Peak method)

M

magmom (qmpy.Site property) magmoms (qmpy.Structure property) make_1d_vs_chempot() (qmpy.PhaseSpace method) make_as_binary() (qmpy.PhaseSpace method) make_as_graph() (qmpy.PhaseSpace method) make_as_quaternary() (qmpy.PhaseSpace method) make_as_ternary() (qmpy.PhaseSpace method) make_as_unary() (qmpy.PhaseSpace method)

make_conventional() (qmpy.Structure method) make_perfect() (qmpy.Structure method) make_primitive() (qmpy.Structure method) make_vs_chempot() (qmpy.PhaseSpace method) mass (qmpy.Entry property) metrical_matrix (qmpy.Structure property) module qmpy, [1], [2], [3], [4], [5] move() (qmpy.Entry method)

N

name (qmpy.Entry property) (qmpy.Structure property)

ndistinct (qmpy.Composition property) nearest_neighbor_dict (qmpy.Structure property)

O

occupancy (qmpy.Site property) Operation (class in qmpy)

Operation.DoesNotExist Operation.MultipleObjectsReturned ox (qmpy.Site property)

P

PDF (class in qmpy) pdf_compare() (qmpy.Structure method) Peak (class in qmpy) phase_diagram (qmpy.PhaseSpace property) PhaseData (class in qmpy) phases (qmpy.PhaseData property) PhaseSpace (class in qmpy) plot_reactions() (qmpy.PhaseSpace method) Potential (class in qmpy)

Potential.DoesNotExist Potential.MultipleObjectsReturned Project (class in qmpy) Project.DoesNotExist Project.MultipleObjectsReturned projects (qmpy.Entry property) (qmpy.Task property) Prototype (class in qmpy) Prototype.DoesNotExist Prototype.MultipleObjectsReturned

Q

qmpy module, [1], [2], [3], [4], [5]

R

read() (qmpy.Calculation static method) read_charges() (qmpy.Calculation method) read_chgcar() (qmpy.Calculation method) read_doscar() (qmpy.DOS method) read_elements() (qmpy.Calculation method) read_energies() (qmpy.Calculation method) read_file() (qmpy.PhaseData method) read_incar() (qmpy.Calculation method) read_lattice_vectors() (qmpy.Calculation method) read_n_ionic() (qmpy.Calculation method) read_natoms() (qmpy.Calculation method) read_potcar() (qmpy.Potential class method) read_stresses() (qmpy.Calculation method)

recenter() (qmpy.Structure method) reciprocal_lattice (qmpy.Structure property) red_comp (qmpy.Entry property) reduce() (qmpy.Structure method) ReferenceEnergy (class in qmpy) ReferenceEnergy.DoesNotExist ReferenceEnergy.MultipleObjectsReturned refine() (qmpy.Structure method) replace() (qmpy.Structure method) reset() (qmpy.Entry method) Rotation (class in qmpy) Rotation.DoesNotExist Rotation.MultipleObjectsReturned rotations (qmpy.Spacegroup property)

S

save() (qmpy.Calculation method) (qmpy.Entry method) (qmpy.FormationEnergy method) (qmpy.Site method) (qmpy.Spacegroup method) (qmpy.Structure method) (qmpy.Task method) save_tie_lines() (qmpy.PhaseSpace method) set_chgcar() (qmpy.Calculation method) set_magnetism() (qmpy.Structure method) set_natoms() (qmpy.Structure method) set_nsites() (qmpy.Structure method) set_volume() (qmpy.Structure method) set_wavecar() (qmpy.Calculation method) setup() (qmpy.Calculation static method) shape (qmpy.PhaseSpace property) Site (class in qmpy) Site.DoesNotExist Site.MultipleObjectsReturned site_comp_indices (qmpy.Structure property) site_coords (qmpy.Structure property) site_dos() (qmpy.DOS method) sites (qmpy.Structure property) space (qmpy.Composition property) (qmpy.Entry property) (qmpy.PhaseSpace property)

Spacegroup (class in qmpy) Spacegroup.DoesNotExist Spacegroup.MultipleObjectsReturned spaces (qmpy.PhaseSpace property) spec_comp (qmpy.Entry property) (qmpy.Site property) (qmpy.Structure property) Species (class in qmpy) species (qmpy.Atom property) (qmpy.Entry property) (qmpy.Structure property) Species.DoesNotExist Species.MultipleObjectsReturned species_id_types (qmpy.Structure property) species_types (qmpy.Structure property) stability_range() (qmpy.PhaseSpace method) stable (qmpy.PhaseSpace property) stresses (qmpy.Structure property) Structure (class in qmpy) Structure.DoesNotExist Structure.MultipleObjectsReturned sub() (qmpy.Structure method) substitute() (qmpy.Structure method) sym_ops (qmpy.Spacegroup property) symbol (qmpy.Spacegroup property) symmetrize() (qmpy.Structure method)

T

t() (qmpy.Structure method) Task (class in qmpy) Task.DoesNotExist Task.MultipleObjectsReturned thermal_factor() (qmpy.Peak method) tie_lines (qmpy.PhaseSpace property)

total_energy (qmpy.Entry property) transform() (qmpy.Structure method) translate() (qmpy.Structure method) Translation (class in qmpy) Translation.DoesNotExist Translation.MultipleObjectsReturned translations (qmpy.Spacegroup property)

U

unit_comp (qmpy.Composition property) (qmpy.Entry property) (qmpy.Structure property)

unstable (qmpy.PhaseSpace property) User (class in qmpy) User.DoesNotExist User.MultipleObjectsReturned

V

visualize() (qmpy.Entry method)

volume (qmpy.Entry property)

W

warning_objects (qmpy.Calculation property) write() (qmpy.Calculation method) wyckoff_sites (qmpy.Spacegroup property)

WyckoffSite (class in qmpy) WyckoffSite.DoesNotExist WyckoffSite.MultipleObjectsReturned

X

XRD (class in qmpy)