asedb
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asedb
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Index
A
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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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L
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M
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N
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P
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S
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T
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V
A
add_array() (asedb.atoms_model.Calculation method)
(asedb.Calculation method)
add_atoms() (asedb.Trajectory method)
(asedb.trajectory_model.Trajectory method)
array_meta (asedb.abstract.NamedArray property)
array_meta_json (asedb.abstract.NamedArray attribute)
(asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.CalcArray attribute)
array_obj (asedb.abstract.NamedArray attribute)
(asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.CalcArray attribute)
ArrayProperties (class in asedb.properties)
arrays (asedb.atoms_model.AtomsModel attribute)
(asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.AtomsModel attribute)
(asedb.Calculation attribute)
,
[1]
ArrayType (class in asedb.abstract)
asedb
module
asedb.abstract
module
asedb.atoms_model
module
asedb.initialization
module
asedb.properties
module
asedb.time_utils
module
asedb.trajectory_model
module
asedb.utils
module
asedb.version
module
atoms_id (asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.atoms_model.Element attribute)
(asedb.Calculation attribute)
,
[1]
(asedb.Element attribute)
atoms_list (asedb.Trajectory attribute)
(asedb.trajectory_model.Trajectory attribute)
AtomsArray (class in asedb.atoms_model)
AtomsModel (class in asedb)
(class in asedb.atoms_model)
C
calc_id (asedb.atoms_model.CalcArray attribute)
CalcArray (class in asedb.atoms_model)
calculation (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
Calculation (class in asedb)
(class in asedb.atoms_model)
CHARGES (asedb.properties.ArrayProperties attribute)
compare_values() (asedb.abstract.ArrayType method)
count (asedb.atoms_model.Element attribute)
(asedb.Element attribute)
create_schema() (in module asedb.initialization)
creation_time (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
D
datetime_from_timestamp() (in module asedb.time_utils)
drop_array() (asedb.atoms_model.Calculation method)
(asedb.Calculation method)
E
Element (class in asedb)
(class in asedb.atoms_model)
elements (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
energy (asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.Calculation attribute)
,
[1]
ENERGY (asedb.properties.ValueProperties attribute)
F
float_or_none() (in module asedb.utils)
fmax (asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.Calculation attribute)
,
[1]
FORCES (asedb.properties.ArrayProperties attribute)
free_energy (asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.Calculation attribute)
,
[1]
FREE_ENERGY (asedb.properties.ValueProperties attribute)
from_atoms() (asedb.atoms_model.AtomsModel class method)
(asedb.AtomsModel class method)
from_calc() (asedb.atoms_model.Calculation class method)
(asedb.Calculation class method)
from_np_array() (asedb.abstract.NamedArray class method)
G
get_array() (asedb.abstract.NamedArray method)
get_calc_kwargs() (asedb.atoms_model.Calculation method)
(asedb.Calculation method)
get_element_counts() (asedb.atoms_model.AtomsModel method)
(asedb.AtomsModel method)
get_posix_timestamp() (in module asedb.time_utils)
get_version() (in module asedb.version)
H
has_calc (asedb.atoms_model.AtomsModel property)
(asedb.AtomsModel property)
I
id (asedb.abstract.NamedArray attribute)
(asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.AtomsModel attribute)
(asedb.atoms_model.CalcArray attribute)
(asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.atoms_model.Element attribute)
(asedb.AtomsModel attribute)
(asedb.Calculation attribute)
,
[1]
(asedb.Element attribute)
(asedb.Trajectory attribute)
(asedb.trajectory_model.Trajectory attribute)
impl (asedb.abstract.ArrayType attribute)
initialize_engine() (in module asedb)
(in module asedb.initialization)
L
last_update_time (asedb.abstract.NamedArray attribute)
(asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.CalcArray attribute)
last_updated (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
M
magmom (asedb.atoms_model.Calculation attribute)
,
[1]
(asedb.Calculation attribute)
,
[1]
MAGMOM (asedb.properties.ValueProperties attribute)
MAGMOMS (asedb.properties.ArrayProperties attribute)
make_sqlite_engine() (in module asedb)
(in module asedb.initialization)
module
asedb
asedb.abstract
asedb.atoms_model
asedb.initialization
asedb.properties
asedb.time_utils
asedb.trajectory_model
asedb.utils
asedb.version
N
name (asedb.abstract.NamedArray attribute)
(asedb.atoms_model.AtomsArray attribute)
(asedb.atoms_model.CalcArray attribute)
NamedArray (class in asedb.abstract)
natoms (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
P
pbc (asedb.atoms_model.AtomsModel property)
(asedb.AtomsModel property)
pbc_int (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
process_bind_param() (asedb.abstract.ArrayType method)
process_result_value() (asedb.abstract.ArrayType method)
project (asedb.atoms_model.AtomsModel attribute)
(asedb.AtomsModel attribute)
(asedb.Trajectory attribute)
(asedb.trajectory_model.Trajectory attribute)
S
set_array() (asedb.abstract.NamedArray method)
set_atoms() (asedb.atoms_model.AtomsModel method)
(asedb.AtomsModel method)
STRESS (asedb.properties.ArrayProperties attribute)
STRESSES (asedb.properties.ArrayProperties attribute)
symbol (asedb.atoms_model.Element attribute)
(asedb.Element attribute)
T
to_atoms() (asedb.atoms_model.AtomsModel method)
(asedb.AtomsModel method)
to_atoms_list() (asedb.Trajectory method)
(asedb.trajectory_model.Trajectory method)
Trajectory (class in asedb)
(class in asedb.trajectory_model)
V
ValueProperties (class in asedb.properties)
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