Provenance¶
Provenance identifies the program that produced a result. It belongs on FileData and every structured result type, accessed as output.results.provenance. Saving data independently preserves this identity.
program is required; program_version is optional. Provenance is also required for manually constructed data and empty failure payloads. Callers must supply the program identity explicitly; qcdata does not infer it from input_data.program.
Each trajectory entry has its own data provenance. For example, optimization data can identify geomeTRIC while gradient data identifies TeraChem. Runtime details belong in ExecutionInfo.
Identity of the program that produced a result payload.
Attributes:
| Name | Type | Description |
|---|---|---|
program |
str
|
The scientific program associated with the data. For empty failure results, this identifies the intended producer even if execution never began. |
program_version |
str | None
|
The program version, if known. |
extras |
dict[str, Any]
|
Additional information about the origin of the data. |
For empty failure results, program identifies the intended scientific producer even
if execution never began. Its version remains None unless known. The output's
success, traceback, and execution metadata describe what actually happened.