aiida_atomistic.data.structure.setter_mixin

aiida_atomistic.data.structure.setter_mixin#

Attributes#

has_ase

has_pymatgen

_MASS_THRESHOLD

_SUM_THRESHOLD

_DEFAULT_CELL

_DEFAULT_PROPERTIES

_valid_symbols

_atomic_masses

_atomic_numbers

_DEFAULT_VALUES

_DEFAULT_THRESHOLDS

Classes#

SetterMixin

Module Contents#

aiida_atomistic.data.structure.setter_mixin.has_ase = True[source]#
aiida_atomistic.data.structure.setter_mixin.has_pymatgen = True[source]#
aiida_atomistic.data.structure.setter_mixin._MASS_THRESHOLD = 0.001[source]#
aiida_atomistic.data.structure.setter_mixin._SUM_THRESHOLD = 1e-06[source]#
aiida_atomistic.data.structure.setter_mixin._DEFAULT_CELL = ((0, 0, 0), (0, 0, 0), (0, 0, 0))[source]#
aiida_atomistic.data.structure.setter_mixin._DEFAULT_PROPERTIES[source]#
aiida_atomistic.data.structure.setter_mixin._valid_symbols[source]#
aiida_atomistic.data.structure.setter_mixin._atomic_masses[source]#
aiida_atomistic.data.structure.setter_mixin._atomic_numbers[source]#
aiida_atomistic.data.structure.setter_mixin._DEFAULT_VALUES[source]#
aiida_atomistic.data.structure.setter_mixin._DEFAULT_THRESHOLDS[source]#
class aiida_atomistic.data.structure.setter_mixin.SetterMixin[source]#

Bases: aiida_atomistic.data.structure.hubbard_mixin.HubbardSetterMixin

_validate_properties()[source]#

Validate the structure.

This method performs a series of checks to ensure that the structure’s properties are consistent and valid. It raises a ValueError if any inconsistency is found.

Returns:

None

set_pbc(value)[source]#

Set the periodic boundary conditions.

set_cell(value)[source]#

Set the cell.

abstract set_cell_lengths(value)[source]#
abstract set_cell_angles(value)[source]#
update_site(site_indices: list[int] | int, **kwargs)[source]#

Update the site at the given index.

update_kind(kind_name, **kwargs)[source]#

Update all sites with the given kind name.

append_atom(index=-1, **atom_info)[source]#
pop_atom(index=-1)[source]#
clear_sites()[source]#

Clear the sites, i.e. every property except pbc, cell and custom.

remove_property(property_name)[source]#

Clear the given property.

set_charges(charges: numpy.ndarray[float])[source]#
remove_charges()[source]#
set_masses(masses: numpy.ndarray[float])[source]#
remove_masses()[source]#
set_magmoms(magmoms: numpy.ndarray[numpy.ndarray[float]])[source]#
remove_magmoms()[source]#
set_magnetizations(magnetizations: numpy.ndarray[float])[source]#
remove_magnetizations()[source]#
set_weights(weights: numpy.ndarray[numpy.ndarray[float]])[source]#
remove_weights()[source]#
set_tot_charge(value: float)[source]#

Set the total charge of the cell.

remove_tot_charge()[source]#
set_tot_magnetization(value: float)[source]#

Set the total magnetic moment of the cell.

remove_hubbard()[source]#
set_kind_names(value: list)[source]#
Contents