Datum

pydantic model qcelemental.Datum[source]

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": {
         "title": "Comment",
         "default": "",
         "type": "string"
      },
      "doi": {
         "title": "Doi",
         "type": "string"
      },
      "glossary": {
         "title": "Glossary",
         "default": "",
         "type": "string"
      }
   },
   "required": [
      "numeric",
      "label",
      "units"
   ],
   "additionalProperties": false
}

Fields
Validators
field comment: str = ''
field data: Any = None
Validated by
field doi: Optional[str] = None
field glossary: str = ''
field label: str [Required]
field numeric: bool [Required]
field units: str [Required]
dict(*args, **kwargs)[source]

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

validator must_be_numerical  »  qcelemental.Datum.data[source]
to_units(units=None)[source]