preflight_workspace
Validates a simulation workspace before launch, checking input, force field, and molecule definition files for correctness. Returns errors and warnings to prevent simulation failures.
Instructions
Validate a workspace directory before launching simulate.
Checks:
simulation.input exists and passes validate_simulation_input
the CIF named by FrameworkName exists at frameworks//.cif
force_field.def exists and is in overwrite-rules format (NOT mixing)
force_field_mixing_rules.def exists and lists atom types
pseudo_atoms.def covers every atom type used by the mixing-rules file
each Component in simulation.input has a matching molecule .def
Returns {"ok": bool, "errors": [...], "warnings": [...], "findings": {...}}.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| work_dir | Yes |