Getting Started
Quantities
QCSchema Models
Developer Documentation
Bases: pydantic.main.BaseModel
pydantic.main.BaseModel
Facilitates the storage of quantum chemical results by labeling them with basic metadata.
label (str) –
units (str) –
data (Any) –
comment (str) –
doi (Optional[str]) –
glossary (str) –
numeric (bool) –
None
Official label for data, often qcvar. May contain spaces.
str
ASCII, LaTeX-like representation of units, without square brackets.
Value for label.
float or decimal.Decimal or numpy.ndarray
Additional notes.
Literature citation or definition DOI link.
Extended description or definition.
Whether data is numeric. Pass True to disable validating data as float/Decimal/np.ndarray.
bool