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
}