2026-05-20 Initial development campaign

Goal of v1

Produce a SEAMM plug-in for running golden tests, i.e. running a flowchart and comparing the results to a reference correct set of results.

Contents:

• Golden Tests for SEAMM Plug-ins: Design Notes
  • Purpose
  • Scope plan
  • Directory layout
  • The Golden Test step
  • Metrics schema
  • Comparator
  • In-flowchart vs. out-of-flowchart testing
  • Regeneration and update policy
  • SMILES caveats and fallbacks
  • Tolerance defaults (Packmol-specific starting points)
  • Decisions (resolved)
  • Open questions
  • Implementation notes for step 1 (the Golden Test step itself)