Motivation — The ORCA reader grammar parses geometry-optimization runs (text_parser.py defines a geometry_optimization quantity and reuses calculation_quantities for each cycle and the final_energy_evaluation). But the archive mapping consumes only single_point: get_atoms, get_outputs, and get_molecular_orbitals navigate single_point, a single output is bound to /data/model_system/0, and build_workflow builds the HF -> orbital-localization -> MP2 -> CC method chain of a single-point local-CC run (returns None unless HF and CC are present) -- not an optimization trajectory. So geometry optimizations are parsed but not represented in the archive.
Scope
- Map each optimization
cycle to a model_system (per-step geometry) and outputs (per-step energy).
- Build a geometry-optimization workflow over the steps, rather than the single-point method-chain
SerialWorkflow.
- Reuse the existing
geometry_optimization grammar (already in text_parser.py) -- no reader changes expected.
Out of scope — single-point mapping (already works).
Motivation — The ORCA reader grammar parses geometry-optimization runs (
text_parser.pydefines ageometry_optimizationquantity and reusescalculation_quantitiesfor eachcycleand thefinal_energy_evaluation). But the archive mapping consumes onlysingle_point:get_atoms,get_outputs, andget_molecular_orbitalsnavigatesingle_point, a single output is bound to/data/model_system/0, andbuild_workflowbuilds the HF -> orbital-localization -> MP2 -> CC method chain of a single-point local-CC run (returnsNoneunless HF and CC are present) -- not an optimization trajectory. So geometry optimizations are parsed but not represented in the archive.Scope
cycleto amodel_system(per-step geometry) andoutputs(per-step energy).SerialWorkflow.geometry_optimizationgrammar (already intext_parser.py) -- no reader changes expected.Out of scope — single-point mapping (already works).