[General]: Limit updated regression baselines to grouped result data #345

Feedback or Inquiry

When running the regression baseline update command, the generated baseline files currently store the full user-facing output payload, including runtime arguments and provenance metadata.

For example, the baseline includes fields such as:

• args
• provenance
• groups

However, the regression comparison only checks the grouped entropy results. I would like to update the baseline-generation behaviour so that regenerated baselines store only the result groups, for example:

{
  "groups": {
    "0": {
      "components": {
        "united_atom:Transvibrational": 51.22145722965398,
        "united_atom:Rovibrational": 17.307840626636324,
        "united_atom:Conformational": 0.0,
        "united_atom:Orientational": 0.0
      },
      "total": 68.5292978562903
    }
  }
}