Datum

class qcelemental.Datum(label, units, data, *, comment=None, doi=None, glossary=None, numeric=True)[source]

Bases: pydantic.main.BaseModel

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

Parameters

  • label (str) –

  • units (str) –

  • data (Any) –

  • comment (str) –

  • doi (Optional[str]) –

  • glossary (str) –

  • numeric (bool) –

Return type

None

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