emmet.core.featurization.robocrys.condense.component

This module implements functions for handling structure components.

Functions

components_are_isomorphic	Determines whether the graphs of two components are isomorphic.
components_are_vdw_heterostructure	Whether a list of components form a van der Waals heterostructure.
filter_molecular_components	Separate list of components into molecular and non-molecular components.
get_component_formula	Gets the reduced formula of a single component.
get_component_formula_and_factor	Gets the reduced formula and factor of a single component.
get_formula_from_components	Reconstructs a chemical formula from structure components.
get_formula_inequiv_components	Gets and counts the inequivalent components based on their formuula.
get_reconstructed_structure	Reconstructs a structure from a list of components.
get_structure_inequiv_components	Gets and counts the structurally inequivalent components.
get_sym_inequiv_components	Gets and counts the symmetrically inequivalent components.
get_vdw_heterostructure_information	Gets information about ordering of components in a vdw heterostructure.

Classes

TYPE_CHECKING	bool(x) -> bool
common_formulas	dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).