gemd.entity.value.empirical_formula module

An empirical chemical formula.

class gemd.entity.value.empirical_formula.EmpiricalFormula(formula=None)

An empirical chemical formula where only the relative stoichiometries matter.

Parameters: formula (str) – A string corresponding to the chemical formula of the composition. It must be parseable by pymatgen. The order and grouping of the elements is ignored.

static all_elements() → set: The set of all elements in the periodic table.

as_dict() → Dict[str, Any]

Convert the object to a dictionary.

Returns: A dictionary representation of the object, where the keys are its fields.
Return type: dict

static build(d: Mapping[str, Any]) → DictSerializableType

Build an object from a JSON dictionary.

This differs from from_dict in that the values themselves may also be dictionaries corresponding to serialized DictSerializable objects.

dump() → Dict[str, Any]

Convert the object to a JSON dictionary, so that every entry is serialized.

Uses the json encoder client, so objects with uids are converted to LinkByUID dictionaries.

classmethod from_dict(d: Mapping[str, Any]) → DictSerializableType

Reconstitute the object from a dictionary.

Parameters: d (dict) – The object as a dictionary of key-value pairs that correspond to the object’s fields.
Returns: The deserialized object.
Return type: DictSerializable