Method group¶

Scientific or training context is stored in the method group. Result arrays stay in frame, trajectory, or observables. Force-field parameters live in the forcefield section.

In the reference binding the contents are group attributes (one JSON object).

method
 +-- type: string[]
 +-- description: string[]
 \-- engine
      +-- name: string[]
      +-- (version: string[])

type

Selects parse rules. Standard values are classical, ml, electronic_structure, and workflow. A custom type is valid if its parse rules are declared under meta/modules.

description

Required when the group exists.

engine.name

Required when the group exists: a string. engine.version is an optional string; other engine keys are preserved.

When type is workflow, method.order is an ordered list of stage ids (strings) and method.stages an object whose <stage_id> entries are each themselves a method document (type, description, engine). Every other key is preserved.