diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html index fb6a10bb3a4..e5fc94d9b36 100644 --- a/docs/pymatgen.alchemy.html +++ b/docs/pymatgen.alchemy.html @@ -198,7 +198,7 @@

Submodules
-class ChargeBalanceFilter[source]
+class ChargeBalanceFilter[source]

Bases: AbstractStructureFilter

This filter removes structures that are not charge balanced from the transmuter. This only works if the structure is oxidation state @@ -207,7 +207,7 @@

Submodules
-test(structure: Structure)[source]
+test(structure: Structure)[source]

True if structure is neutral.

@@ -260,7 +260,7 @@

Submodules
-class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
+class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

Bases: AbstractStructureFilter

This filter removes exact duplicate structures from the transmuter.

Remove duplicate structures based on the structure matcher @@ -278,7 +278,7 @@

Submodules
-test(structure: Structure) → bool[source]
+test(structure: Structure) → bool[source]
Parameters:

structure (Structure) – Input structure to test.

@@ -296,7 +296,7 @@

Submodules
-class RemoveExistingFilter(existing_structures: list[Structure], structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
+class RemoveExistingFilter(existing_structures: list[Structure], structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

Bases: AbstractStructureFilter

This filter removes structures existing in a given list from the transmuter.

Remove existing structures based on the structure matcher @@ -315,13 +315,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Get MSONable dict.

-test(structure: Structure)[source]
+test(structure: Structure)[source]

True if structure is not in existing list.

@@ -371,7 +371,7 @@

Submodules
-class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]
+class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]

Bases: AbstractStructureFilter

This filter removes structures that do have two particular species that are not nearest neighbors by a predefined max_dist. For instance, if you are @@ -391,7 +391,7 @@

Submodules
-test(structure: Structure)[source]
+test(structure: Structure)[source]

True if structure contains the two species but their distance is greater than max_dist.

@@ -662,7 +662,7 @@

Submodules
-class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]
+class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]

Bases: StandardTransmuter

Generate a Transmuter from a CIF string, possibly containing multiple structures.

Generate a Transmuter from a CIF string, possibly @@ -683,7 +683,7 @@

Submodules
-classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]
+classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]

Generate a TransformedStructureCollection from a cif, possibly containing multiple structures.

@@ -703,7 +703,7 @@

Submodules
-class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]
+class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]

Bases: StandardTransmuter

Generate a transmuter from a sequence of POSCARs.

@@ -719,7 +719,7 @@

Submodules
-classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]
+classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]

Convenient constructor to generates a POSCAR transmuter from a list of POSCAR filenames.

@@ -738,7 +738,7 @@

Submodules
-class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]
+class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]

Bases: object

An example of a Transmuter object, which performs a sequence of transformations on many structures to generate TransformedStructures.

@@ -774,7 +774,7 @@

Submodules
-add_tags(tags)[source]
+add_tags(tags)[source]

Add tags for the structures generated by the transmuter.

Parameters:
@@ -816,7 +816,7 @@

Submodules
-append_transformed_structures(trafo_structs_or_transmuter)[source]
+append_transformed_structures(trafo_structs_or_transmuter)[source]

Overloaded to accept either a list of transformed structures or transmuter, it which case it appends the second transmuter’s structures.

@@ -828,7 +828,7 @@

Submodules
-apply_filter(structure_filter: AbstractStructureFilter)[source]
+apply_filter(structure_filter: AbstractStructureFilter)[source]

Apply a structure_filter to the list of TransformedStructures in the transmuter.

@@ -851,7 +851,7 @@

Submodules
-classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]
+classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]

Alternative constructor from structures rather than TransformedStructures.

@@ -885,7 +885,7 @@

Submodules
-set_parameter(key, value)[source]
+set_parameter(key, value)[source]

Add parameters to the transmuter. Additional parameters are stored in the as_dict() output.

@@ -911,7 +911,7 @@

Submodules
-write_vasp_input(**kwargs)[source]
+write_vasp_input(**kwargs)[source]

Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{formula}_{number}.

@@ -925,7 +925,7 @@

Submodules
-batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]
+batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]

Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{group}/{formula}_{number}.

diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html index 0b81ab52c91..35c53c53357 100644 --- a/docs/pymatgen.analysis.chemenv.connectivity.html +++ b/docs/pymatgen.analysis.chemenv.connectivity.html @@ -173,7 +173,7 @@

Submodules
-class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]
+class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]

Bases: MSONable

Describe the connected components in a structure in terms of coordination environments.

Constructor for the ConnectedComponent object.

@@ -190,7 +190,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Bson-serializable dict representation of the ConnectedComponent object.

Returns:
@@ -204,7 +204,7 @@

Submodules
-compute_periodicity(algorithm='all_simple_paths') → None[source]
+compute_periodicity(algorithm='all_simple_paths') → None[source]
Parameters:

algorithm (str) – Algorithm to use to compute the periodicity vectors. Can be @@ -215,19 +215,19 @@

Submodules
-compute_periodicity_all_simple_paths_algorithm()[source]
+compute_periodicity_all_simple_paths_algorithm()[source]

Get the periodicity vectors of the connected component.

-compute_periodicity_cycle_basis() → None[source]
+compute_periodicity_cycle_basis() → None[source]

Compute periodicity vectors of the connected component.

-coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]
+coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]

Get the coordination sequence for a given node.

Parameters:
@@ -277,7 +277,7 @@

Submodules
-description(full=False)[source]
+description(full=False)[source]
Parameters:

full (bool) – Whether to return a short or full description.

@@ -293,7 +293,7 @@

Submodules
-elastic_centered_graph(start_node=None)[source]
+elastic_centered_graph(start_node=None)[source]
Parameters:

start_node (Node, optional) – Node to start the elastic centering from. @@ -310,7 +310,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the ConnectedComponent object from a dict representation of the ConnectedComponent object created using the as_dict method.

@@ -328,7 +328,7 @@

Submodules
-classmethod from_graph(g) → Self[source]
+classmethod from_graph(g) → Self[source]

Constructor for the ConnectedComponent object from a graph of the connected component.

Parameters:
@@ -382,7 +382,7 @@

Submodules
-make_supergraph(multiplicity)[source]
+make_supergraph(multiplicity)[source]
Parameters:

multiplicity (int) – Multiplicity of the super graph.

@@ -410,7 +410,7 @@

Submodules
-show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]
+show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]

Displays the graph using the specified drawing type.

Parameters:
@@ -445,7 +445,7 @@

Submodules
-make_supergraph(graph, multiplicity, periodicity_vectors)[source]
+make_supergraph(graph, multiplicity, periodicity_vectors)[source]

Make super graph from a graph of environments.

Parameters:
diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html index bb22014c299..6acf1008e3c 100644 --- a/docs/pymatgen.analysis.chemenv.coordination_environments.html +++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html @@ -555,7 +555,7 @@

Submodules
-class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: MSONable, ABC

Base class to define a Chemenv strategy for the neighbors and coordination environment to be applied to a StructureEnvironments object.

@@ -593,7 +593,7 @@

Submodules
-abstract as_dict()[source]
+abstract as_dict()[source]

Bson-serializable dict representation of the SimplestChemenvStrategy object.

Returns:
@@ -604,7 +604,7 @@

Submodules
-equivalent_site_index_and_transform(psite)[source]
+equivalent_site_index_and_transform(psite)[source]

Get the equivalent site and corresponding symmetry+translation transformations.

Parameters:
@@ -618,7 +618,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

@@ -633,7 +633,7 @@

Submodules
-get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]
+get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]

Applies the strategy to the structure_environments object in order to get coordination environments, their fraction, csm, geometry_info, and neighbors.

@@ -649,7 +649,7 @@

Submodules
-abstract get_site_coordination_environment(site)[source]
+abstract get_site_coordination_environment(site)[source]

Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

@@ -665,7 +665,7 @@

Submodules
-abstract get_site_coordination_environments(site)[source]
+abstract get_site_coordination_environments(site)[source]

Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

@@ -681,7 +681,7 @@

Submodules
-abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
+abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

@@ -697,7 +697,7 @@

Submodules
-abstract get_site_neighbors(site)[source]
+abstract get_site_neighbors(site)[source]

Applies the strategy to the structure_environments object in order to get the neighbors of a given site.

Parameters:
@@ -722,7 +722,7 @@

Submodules
-set_option(option_name, option_value)[source]
+set_option(option_name, option_value)[source]

Set up a given option for this strategy.

Parameters:
@@ -747,7 +747,7 @@

Submodules
-setup_options(all_options_dict)[source]
+setup_options(all_options_dict)[source]

Set up options for this strategy based on a dict.

Parameters:
@@ -847,7 +847,7 @@

Submodules
-class AngleNbSetWeight(aa=1)[source]
+class AngleNbSetWeight(aa=1)[source]

Bases: NbSetWeight

Weight of neighbors set based on the angle.

Initialize AngleNbSetWeight estimator.

@@ -863,7 +863,7 @@

Submodules
-static angle_sum(nb_set)[source]
+static angle_sum(nb_set)[source]

Sum of all angles in a neighbors set.

Parameters:
@@ -877,7 +877,7 @@

Submodules
-angle_sumn(nb_set)[source]
+angle_sumn(nb_set)[source]

Sum of all angles to a given power in a neighbors set.

Parameters:
@@ -891,19 +891,19 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Construct AngleNbSetWeight from dict representation.

-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -927,7 +927,7 @@

Submodules
-class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]
+class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]

Bases: NbSetWeight

Weight of neighbors set based on the angle.

Initialize AnglePlateauNbSetWeight.

@@ -946,13 +946,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -966,7 +966,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -990,7 +990,7 @@

Submodules
-class CNBiasNbSetWeight(cn_weights, initialization_options)[source]
+class CNBiasNbSetWeight(cn_weights, initialization_options)[source]

Bases: NbSetWeight

Weight of neighbors set based on specific biases towards specific coordination numbers.

Initialize CNBiasNbSetWeight.

@@ -1009,13 +1009,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod explicit(cn_weights)[source]
+classmethod explicit(cn_weights)[source]

Initialize weights explicitly for each coordination.

Parameters:
@@ -1029,7 +1029,7 @@

Submodules
-classmethod from_description(dct: dict) → Self[source]
+classmethod from_description(dct: dict) → Self[source]

Initialize weights from description.

Parameters:
@@ -1043,7 +1043,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1057,7 +1057,7 @@

Submodules
-classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]
+classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]

Initialize geometrically equidistant weights for each coordination.

Arge:

weight_cn1: Weight of coordination 1. @@ -1073,7 +1073,7 @@

Submodules
-classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]
+classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]

Initialize linearly equidistant weights for each coordination.

Parameters:
@@ -1090,7 +1090,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1149,7 +1149,7 @@

Submodules
-class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: NbSetWeight

Weight of neighbors set based on the differences of CSM.

Initialize DeltaCSMNbSetWeight.

@@ -1185,13 +1185,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]
+classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]

Initialize DeltaCSMNbSetWeight from specific coordination number differences.

Parameters:
@@ -1211,7 +1211,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1225,7 +1225,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1249,7 +1249,7 @@

Submodules
-class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
+class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

Bases: NbSetWeight

Weight of neighbors set based on the difference of distances.

Initialize DeltaDistanceNbSetWeight.

@@ -1268,13 +1268,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1288,7 +1288,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1312,7 +1312,7 @@

Submodules
-class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]
+class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]

Bases: NbSetWeight

Weight of neighbors set based on the area in the distance-angle space.

Initialize CNBiasNbSetWeight.

@@ -1346,13 +1346,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1366,7 +1366,7 @@

Submodules
-rectangle_crosses_area(d1, d2, a1, a2)[source]
+rectangle_crosses_area(d1, d2, a1, a2)[source]

Whether a given rectangle crosses the area defined by the upper and lower curves.

Parameters:
@@ -1382,7 +1382,7 @@

Submodules
-w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]
+w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]

Get intersection of the neighbors set area with the surface.

Parameters:
@@ -1401,7 +1401,7 @@

Submodules
-w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]
+w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]

Get intersection of the neighbors set area with the surface.

Parameters:
@@ -1420,7 +1420,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1479,7 +1479,7 @@

Submodules
-class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
+class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

Bases: NbSetWeight

Weight of neighbors set based on the distance.

Initialize DistanceNbSetWeight.

@@ -1498,13 +1498,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSOnable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1518,7 +1518,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1542,7 +1542,7 @@

Submodules
-class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]
+class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]

Bases: NbSetWeight

Weight of neighbors set based on the distance.

Initialize DistancePlateauNbSetWeight.

@@ -1561,13 +1561,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1581,7 +1581,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1605,7 +1605,7 @@

Submodules
-class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
+class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

Bases: WeightedNbSetChemenvStrategy

MultiWeightsChemenvStrategy.

Constructor for the MultiWeightsChemenvStrategy.

@@ -1627,7 +1627,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]
Returns:

Bson-serializable dict representation of the MultiWeightsChemenvStrategy object.

@@ -1637,7 +1637,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the MultiWeightsChemenvStrategy object from a dict representation of the MultipleAbundanceChemenvStrategy object created using the as_dict method.

@@ -1652,7 +1652,7 @@

Submodules
-classmethod stats_article_weights_parameters()[source]
+classmethod stats_article_weights_parameters()[source]

Initialize strategy used in the statistics article.

@@ -1666,18 +1666,18 @@

Submodules
-class NbSetWeight[source]
+class NbSetWeight[source]

Bases: MSONable, ABC

Abstract base class for neighbor set weight estimations.

-abstract as_dict()[source]
+abstract as_dict()[source]

A JSON-serializable dict representation of this neighbors set weight.

-abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1701,7 +1701,7 @@

Submodules
-class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]
+class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]

Bases: NbSetWeight

Weight of neighbors set based on the normalized angle/distance.

Initialize NormalizedAngleDistanceNbSetWeight.

@@ -1721,7 +1721,7 @@

Submodules
-static ang(nb_set)[source]
+static ang(nb_set)[source]

Angle weight.

Parameters:
@@ -1735,7 +1735,7 @@

Submodules
-static anginvdist(nb_set)[source]
+static anginvdist(nb_set)[source]

Angle/distance weight.

Parameters:
@@ -1749,7 +1749,7 @@

Submodules
-anginvndist(nb_set)[source]
+anginvndist(nb_set)[source]

Angle/power distance weight.

Parameters:
@@ -1763,7 +1763,7 @@

Submodules
-angn(nb_set)[source]
+angn(nb_set)[source]

Power angle weight.

Parameters:
@@ -1777,7 +1777,7 @@

Submodules
-angninvdist(nb_set)[source]
+angninvdist(nb_set)[source]

Power angle/distance weight.

Parameters:
@@ -1791,7 +1791,7 @@

Submodules
-angninvndist(nb_set)[source]
+angninvndist(nb_set)[source]

Power angle/power distance weight.

Parameters:
@@ -1805,13 +1805,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-static aweight(fda_list)[source]
+static aweight(fda_list)[source]

Standard mean of the weights.

Parameters:
@@ -1825,7 +1825,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1839,7 +1839,7 @@

Submodules
-static gweight(fda_list)[source]
+static gweight(fda_list)[source]

Geometric mean of the weights.

Parameters:
@@ -1853,7 +1853,7 @@

Submodules
-static invdist(nb_set)[source]
+static invdist(nb_set)[source]

Inverse distance weight.

Parameters:
@@ -1867,7 +1867,7 @@

Submodules
-invndist(nb_set)[source]
+invndist(nb_set)[source]

Inverse power distance weight.

Parameters:
@@ -1881,7 +1881,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1905,7 +1905,7 @@

Submodules
-class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: NbSetWeight

Weight of neighbors set based on the Self CSM.

Initialize SelfCSMNbSetWeight.

@@ -1940,13 +1940,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

MSONable dict.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Initialize from dict.

Parameters:
@@ -1960,7 +1960,7 @@

Submodules
-weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
+weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

Get the weight of a given neighbors set.

Parameters:
@@ -1984,7 +1984,7 @@

Submodules
-class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: AbstractChemenvStrategy

Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach. @@ -2018,7 +2018,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Bson-serializable dict representation of the SimpleAbundanceChemenvStrategy object.

Returns:
@@ -2029,7 +2029,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

@@ -2044,7 +2044,7 @@

Submodules
-get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
+get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

Get the coordination environment of a given site.

Parameters:
@@ -2065,7 +2065,7 @@

Submodules
-get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
+get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

Get the coordination environments of a given site.

Parameters:
@@ -2086,7 +2086,7 @@

Submodules
-get_site_neighbors(site)[source]
+get_site_neighbors(site)[source]

Get the neighbors of a given site with this strategy.

Parameters:
@@ -2108,7 +2108,7 @@

Submodules
-class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: AbstractChemenvStrategy

Simplest ChemenvStrategy using fixed angle and distance parameters for the definition of neighbors in the Voronoi approach. The coordination environment is then given as the one with the lowest continuous symmetry measure.

@@ -2153,7 +2153,7 @@

Submodules
-add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]
+add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]

Add a visual of the strategy on a distance-angle plot.

Parameters:
@@ -2180,7 +2180,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Bson-serializable dict representation of the SimplestChemenvStrategy object.

Returns:
@@ -2203,7 +2203,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the SimplestChemenvStrategy object from a dict representation of the SimplestChemenvStrategy object created using the as_dict method.

@@ -2218,7 +2218,7 @@

Submodules
-get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
+get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

Get the coordination environment of a given site.

Parameters:
@@ -2239,7 +2239,7 @@

Submodules
-get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
+get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

Get the coordination environments of a given site.

Parameters:
@@ -2260,7 +2260,7 @@

Submodules
-get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
+get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

Get the coordination environments of a given site and additional information.

Parameters:
@@ -2284,7 +2284,7 @@

Submodules
-get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]
+get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]

Get the neighbors of a given site.

Parameters:
@@ -2330,7 +2330,7 @@

Submodules
-class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]
+class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]

Bases: SimpleAbundanceChemenvStrategy

Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach, with a bias for a given list of target @@ -2359,7 +2359,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Bson-serializable dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object.

Returns:
@@ -2370,7 +2370,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the TargetedPenaltiedAbundanceChemenvStrategy object from a dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object created using the as_dict method.

@@ -2385,7 +2385,7 @@

Submodules
-get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
+get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

Get the coordination environment of a given site.

Parameters:
@@ -2414,7 +2414,7 @@

Submodules
-class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
+class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

Bases: AbstractChemenvStrategy

WeightedNbSetChemenvStrategy.

Constructor for the WeightedNbSetChemenvStrategy.

@@ -2436,7 +2436,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

Bson-serializable dict representation of the WeightedNbSetChemenvStrategy object.

Returns:
@@ -2447,7 +2447,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the WeightedNbSetChemenvStrategy object from a dict representation of the WeightedNbSetChemenvStrategy object created using the as_dict method.

@@ -2462,14 +2462,14 @@

Submodules
-get_site_coordination_environment(site)[source]
+get_site_coordination_environment(site)[source]

Get the coordination environment of a given site.

Not implemented for this strategy

-get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
+get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

Get the coordination environments of a given site.

Parameters:
@@ -2490,7 +2490,7 @@

Submodules
-get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]
+get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]

Get the coordination environments of a given site and additional information.

Parameters:
@@ -2514,7 +2514,7 @@

Submodules
-get_site_neighbors(site)[source]
+get_site_neighbors(site)[source]

Get the neighbors of a given site.

Not implemented for this strategy.

@@ -2529,7 +2529,7 @@

Submodules
-get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]
+get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]

Get the effective continuous symmetry measure of a given neighbors set.

Parameters:
@@ -2551,7 +2551,7 @@

Submodules
-set_info(additional_info, field, isite, cn_map, value) → None[source]
+set_info(additional_info, field, isite, cn_map, value) → None[source]

Set additional information for the weights.

Parameters:
@@ -2607,7 +2607,7 @@

Submodules
-class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]
+class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]

Bases: dict

Store all the reference “coordination geometries” (list with instances of the CoordinationGeometry classes).

@@ -2622,7 +2622,7 @@

Submodules
-get_geometries(coordination=None, returned='cg')[source]
+get_geometries(coordination=None, returned='cg')[source]

Get a list of coordination geometries with the given coordination number.

Parameters:
@@ -2636,7 +2636,7 @@

Submodules
-get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]
+get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]

Get the coordination geometry of the given IUCr symbol.

Parameters:
@@ -2647,7 +2647,7 @@

Submodules
-get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]
+get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]

Get the coordination geometry of the given IUPAC symbol.

Parameters:
@@ -2658,7 +2658,7 @@

Submodules
-get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]
+get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]

Get the coordination geometry of the given mp_symbol.

Parameters:
@@ -2669,7 +2669,7 @@

Submodules
-get_geometry_from_name(name: str) → CoordinationGeometry[source]
+get_geometry_from_name(name: str) → CoordinationGeometry[source]

Get the coordination geometry of the given name.

Parameters:
@@ -2680,7 +2680,7 @@

Submodules
-get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]
+get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]

Get a list of the implemented coordination geometries with the given coordination number.

Parameters:
@@ -2696,7 +2696,7 @@

Submodules
-get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]
+get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]

Get a list of the implemented coordination geometries with the given coordination number.

Parameters:
@@ -2711,7 +2711,7 @@

Submodules
-get_symbol_cn_mapping(coordination=None)[source]
+get_symbol_cn_mapping(coordination=None)[source]

Get a dictionary mapping the symbol of a CoordinationGeometry to its coordination.

Parameters:
@@ -2728,7 +2728,7 @@

Submodules
-get_symbol_name_mapping(coordination=None)[source]
+get_symbol_name_mapping(coordination=None)[source]

Get a dictionary mapping the symbol of a CoordinationGeometry to its name.

Parameters:
@@ -2745,7 +2745,7 @@

Submodules
-is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]
+is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]

Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with each other.

@@ -2763,7 +2763,7 @@

Submodules
-pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]
+pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]

Get a string with a list of the Coordination Geometries.

Parameters:
@@ -2787,7 +2787,7 @@

Submodules
-class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]
+class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]

Bases: object

Store the ideal representation of a chemical environment or “coordination geometry”.

Initialize one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007] @@ -2848,7 +2848,7 @@

Submodules
-class NeighborsSetsHints(hints_type, options)[source]
+class NeighborsSetsHints(hints_type, options)[source]

Bases: object

Class used to describe neighbors sets hints.

This allows to possibly get a lower coordination from a capped-like model polyhedron.

@@ -2869,13 +2869,13 @@

Submodules
-as_dict()[source]
+as_dict()[source]

A JSON-serializable dict representation of this NeighborsSetsHints.

-double_cap_hints(hints_info)[source]
+double_cap_hints(hints_info)[source]

Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Double cap” hint.

@@ -2893,13 +2893,13 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstruct the NeighborsSetsHints from a JSON-serializable dict.

-hints(hints_info)[source]
+hints(hints_info)[source]

Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set.

@@ -2917,7 +2917,7 @@

Submodules
-single_cap_hints(hints_info)[source]
+single_cap_hints(hints_info)[source]

Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Single cap” hint.

@@ -2935,7 +2935,7 @@

Submodules
-triple_cap_hints(hints_info)[source]
+triple_cap_hints(hints_info)[source]

Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Triple cap” hint.

@@ -2961,7 +2961,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]

A JSON-serializable dict representation of this CoordinationGeometry.

@@ -2985,21 +2985,21 @@

Submodules
-edges(sites, permutation=None, input='sites')[source]
+edges(sites, permutation=None, input='sites')[source]

Get the list of edges of this coordination geometry. Each edge is given as a list of its end vertices coordinates.

-faces(sites, permutation=None)[source]
+faces(sites, permutation=None)[source]

Get the list of faces of this coordination geometry. Each face is given as a list of its vertices coordinates.

-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the CoordinationGeometry from its JSON-serializable dict representation.

Parameters:
@@ -3013,31 +3013,31 @@

Submodules
-get_central_site()[source]
+get_central_site()[source]

Get the central site of this coordination geometry.

-get_coordination_number() → int[source]
+get_coordination_number() → int[source]

Get the coordination number of this coordination geometry.

-get_name() → str[source]
+get_name() → str[source]

Get the name of this coordination geometry.

-get_pmeshes(sites, permutation=None)[source]
+get_pmeshes(sites, permutation=None)[source]

Get the pmesh strings used for jmol to show this geometry.

-is_implemented() → bool[source]
+is_implemented() → bool[source]

Get True if this coordination geometry is implemented.

@@ -3061,7 +3061,7 @@

Submodules
-ref_permutation(permutation)[source]
+ref_permutation(permutation)[source]

Get the reference permutation for a set of equivalent permutations.

Can be useful to skip permutations that have already been performed.

@@ -3079,7 +3079,7 @@

Submodules
-solid_angles(permutation=None)[source]
+solid_angles(permutation=None)[source]

Get the list of “perfect” solid angles Each edge is given as a list of its end vertices coordinates.

@@ -3120,7 +3120,7 @@

Submodules
-class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]
+class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]

Bases: AbstractChemenvAlgorithm

Algorithm using separation planes for the calculation of the Continuous Symmetry Measure.

@@ -3158,7 +3158,7 @@

Submodules
-as_dict()[source]
+as_dict()[source]
Returns:

JSON-serializable dict representation of this SeparationPlane algorithm.

@@ -3171,7 +3171,7 @@

Submodules
-classmethod from_dict(dct: dict) → Self[source]
+classmethod from_dict(dct: dict) → Self[source]

Reconstructs the SeparationPlane algorithm from its JSON-serializable dict representation.

Parameters:
@@ -3352,7 +3352,7 @@

Submodules
-class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]
+class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]

Bases: object

Main class used to find the local environments in a structure.

@@ -3408,7 +3408,7 @@

Submodules
-compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
+compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
Parameters: