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qmpy 1.1.0a documentation
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Index
A
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B
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C
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D
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E
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F
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G
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H
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I
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J
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K
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
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X
A
Account (class in qmpy)
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)
Atom (class in qmpy)
atom_types (qmpy.Structure attribute)
atomic_numbers (qmpy.Structure attribute)
atoms (qmpy.Site attribute)
(qmpy.Structure attribute)
B
backup() (qmpy.Calculation method)
bound_elements (qmpy.PhaseSpace attribute)
bound_space (qmpy.PhaseSpace attribute)
C
c (qmpy.Entry attribute)
Calculation (class in qmpy)
calculations (qmpy.Entry attribute)
cart_coord (qmpy.Atom attribute)
(qmpy.Site attribute)
cartesian_coords (qmpy.Structure attribute)
cell (qmpy.Structure attribute)
check_host() (qmpy.Host method)
check_running() (qmpy.Host method)
chempot_dimension (qmpy.PhaseSpace attribute)
chempot_scan() (qmpy.PhaseSpace method)
chg (qmpy.Entry attribute)
clear_all() (qmpy.PhaseSpace method)
clear_analysis() (qmpy.PhaseSpace method)
clear_data() (qmpy.PhaseSpace method)
cliques (qmpy.PhaseSpace attribute)
comment_objects (qmpy.Structure attribute)
comp (qmpy.Composition attribute)
(qmpy.Site attribute)
(qmpy.Structure attribute)
comp() (qmpy.PhaseSpace method)
comp_dimension (qmpy.PhaseSpace attribute)
compare() (qmpy.Structure method)
complete() (qmpy.Task method)
Composition (class in qmpy)
compress() (qmpy.Calculation method)
compute_formation_energies() (qmpy.PhaseSpace method)
compute_stabilities() (qmpy.PhaseSpace method)
compute_stability() (qmpy.PhaseSpace method)
coord (qmpy.Atom attribute)
(qmpy.Site attribute)
coord() (qmpy.PhaseSpace method)
coords (qmpy.Structure attribute)
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 attribute)
do() (qmpy.Entry method)
DOS (class in qmpy)
dual_spaces (qmpy.PhaseSpace attribute)
dump() (qmpy.PhaseData method)
E
Element (class in qmpy)
elements (qmpy.Entry attribute)
(qmpy.PhaseSpace attribute)
(qmpy.Structure attribute)
energy (qmpy.DOS attribute)
(qmpy.Entry attribute)
Entry (class in qmpy)
error_objects (qmpy.Calculation attribute)
errors (qmpy.Entry attribute)
(qmpy.Task attribute)
experiment (qmpy.Composition attribute)
ExptFormationEnergy (class in qmpy)
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)
forces (qmpy.Atom attribute)
(qmpy.Structure attribute)
FormationEnergy (class in qmpy)
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_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_peaks() (qmpy.XRD 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 attribute)
ground_state (qmpy.Composition attribute)
group_atoms_by_symmetry() (qmpy.Structure method)
H
hold_objects (qmpy.Entry attribute)
holds (qmpy.Entry attribute)
Host (class in qmpy)
html (qmpy.Entry attribute)
Hubbard (class in qmpy)
HubbardCorrection (class in qmpy)
hull (qmpy.PhaseSpace attribute)
I
icsd_delta_e (qmpy.Composition attribute)
in_bounds() (qmpy.PhaseSpace method)
in_space() (qmpy.PhaseSpace method)
index (qmpy.Atom attribute)
inv (qmpy.Structure attribute)
is_buerger_cell() (qmpy.Structure method)
is_niggli_cell() (qmpy.Structure method)
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 attribute)
lat_param_dict (qmpy.Structure attribute)
lat_param_string() (qmpy.Structure method)
lat_params (qmpy.Structure attribute)
latex (qmpy.Entry attribute)
load() (qmpy.PhaseSpace method)
load_library() (qmpy.PhaseData method)
load_oqmd() (qmpy.PhaseData method)
lp (qmpy.Structure attribute)
lp_factor() (qmpy.Peak method)
M
magmom (qmpy.Site attribute)
magmoms (qmpy.Structure attribute)
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 attribute)
metrical_matrix (qmpy.Structure attribute)
move() (qmpy.Entry method)
N
name (qmpy.Entry attribute)
(qmpy.Structure attribute)
ndistinct (qmpy.Composition attribute)
nearest_neighbor_dict (qmpy.Structure attribute)
O
occupancy (qmpy.Site attribute)
Operation (class in qmpy)
ox (qmpy.Site attribute)
P
PDF (class in qmpy)
pdf_compare() (qmpy.Structure method)
Peak (class in qmpy)
phase_diagram (qmpy.PhaseSpace attribute)
PhaseData (class in qmpy)
phases (qmpy.PhaseData attribute)
PhaseSpace (class in qmpy)
plot_reactions() (qmpy.PhaseSpace method)
Potential (class in qmpy)
Project (class in qmpy)
projects (qmpy.Entry attribute)
(qmpy.Task attribute)
Prototype (class in qmpy)
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_lattice_vectors() (qmpy.Calculation method)
read_n_ionic() (qmpy.Calculation method)
read_natoms() (qmpy.Calculation method)
read_potcar() (qmpy.Potential class method)
recenter() (qmpy.Structure method)
reciprocal_lattice (qmpy.Structure attribute)
red_comp (qmpy.Entry attribute)
reduce() (qmpy.Structure method)
ReferenceEnergy (class in qmpy)
refine() (qmpy.Structure method)
replace() (qmpy.Structure method)
reset() (qmpy.Entry method)
Rotation (class in qmpy)
rotations (qmpy.Spacegroup attribute)
S
save() (qmpy.Entry 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 attribute)
Site (class in qmpy)
site_coords (qmpy.Structure attribute)
site_dos() (qmpy.DOS method)
sites (qmpy.Structure attribute)
space (qmpy.Composition attribute)
(qmpy.Entry attribute)
(qmpy.PhaseSpace attribute)
Spacegroup (class in qmpy)
spaces (qmpy.PhaseSpace attribute)
spec_comp (qmpy.Entry attribute)
(qmpy.Site attribute)
(qmpy.Structure attribute)
Species (class in qmpy)
species (qmpy.Atom attribute)
(qmpy.Entry attribute)
(qmpy.Structure attribute)
species_types (qmpy.Structure attribute)
stability_range() (qmpy.PhaseSpace method)
stable (qmpy.PhaseSpace attribute)
stresses (qmpy.Structure attribute)
Structure (class in qmpy)
sub() (qmpy.Structure method)
substitute() (qmpy.Structure method)
sym_ops (qmpy.Spacegroup attribute)
symbol (qmpy.Spacegroup attribute)
symmetrize() (qmpy.Structure method)
T
t() (qmpy.Structure method)
Task (class in qmpy)
thermal_factor() (qmpy.Peak method)
tie_lines (qmpy.PhaseSpace attribute)
total_energy (qmpy.Entry attribute)
transform() (qmpy.Structure method)
translate() (qmpy.Structure method)
Translation (class in qmpy)
translations (qmpy.Spacegroup attribute)
U
unit_comp (qmpy.Composition attribute)
(qmpy.Entry attribute)
(qmpy.Structure attribute)
unstable (qmpy.PhaseSpace attribute)
User (class in qmpy)
V
visualize() (qmpy.Entry method)
volume (qmpy.Entry attribute)
W
warning_objects (qmpy.Calculation attribute)
write() (qmpy.Calculation method)
wyckoff_sites (qmpy.Spacegroup attribute)
WyckoffSite (class in qmpy)
X
XRD (class in qmpy)
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qmpy 1.1.0a documentation
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