Datum

pydantic model qcelemental.Datum

Facilitates the storage of quantum chemical results by labeling them with basic metadata.

label

Official label for data, often qcvar. May contain spaces.

Type:

str

units

ASCII, LaTeX-like representation of units, without square brackets.

Type:

str

data

Value for label.

Type:

float or decimal.Decimal or numpy.ndarray

comment

Additional notes.

Type:

str

doi

Literature citation or definition DOI link.

Type:

str

glossary

Extended description or definition.

Type:

str

numeric

Whether data is numeric. Pass True to disable validating data as float/Decimal/np.ndarray.

Type:

bool

Show JSON schema

{
   "title": "Datum",
   "description": "Facilitates the storage of quantum chemical results by labeling them with basic metadata.\n\nAttributes\n----------\nlabel : str\n    Official label for `data`, often qcvar. May contain spaces.\nunits : str\n    ASCII, LaTeX-like representation of units, without square brackets.\ndata : float or decimal.Decimal or numpy.ndarray\n    Value for `label`.\ncomment : str\n    Additional notes.\ndoi : str\n    Literature citation or definition DOI link.\nglossary : str\n    Extended description or definition.\nnumeric : bool\n    Whether `data` is numeric. Pass `True` to disable validating `data` as float/Decimal/np.ndarray.",
   "type": "object",
   "properties": {
      "numeric": {
         "title": "Numeric",
         "type": "boolean"
      },
      "label": {
         "title": "Label",
         "type": "string"
      },
      "units": {
         "title": "Units",
         "type": "string"
      },
      "data": {
         "title": "Data"
      },
      "comment": {
         "default": "",
         "title": "Comment",
         "type": "string"
      },
      "doi": {
         "anyOf": [
            {
               "type": "string"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "title": "Doi"
      },
      "glossary": {
         "default": "",
         "title": "Glossary",
         "type": "string"
      }
   },
   "additionalProperties": false,
   "required": [
      "numeric",
      "label",
      "units",
      "data"
   ]
}

Fields:

• comment (str)

• data (Any)

• doi (str | None)

• glossary (str)

• label (str)

• numeric (bool)

• units (str)

Validators:

• must_be_numerical » data

field comment: str = ''

field data: Annotated[Any, WrapSerializer(func=keep_decimal_cast_ndarray_complex, return_type=PydanticUndefined, when_used=always)] [Required]

Constraints:

• func = <function keep_decimal_cast_ndarray_complex at 0x7ff17af1ca60>

• return_type = PydanticUndefined

• when_used = always

Validated by:

• must_be_numerical

field doi: str | None = None

field glossary: str = ''

field label: str [Required]

field numeric: bool [Required]

field units: str [Required]

dict(*args, **kwargs)

Passthrough to model_dump without deprecation warning exclude_unset is forced through the model_serializer

json(*args, **kwargs)

Passthrough to model_dump_json without deprecation warning exclude_unset is forced through the model_serializer

validator must_be_numerical  »  qcelemental.Datum.data

to_units(units=None)