Chemtools Inspect Run

Inspect a chemistry run

Use the Chemtools inspect_run MCP tool to establish the scientific evidence before recommending another calculation.

1. Require one primary output path. Do not scan its directory.
2. Pass only related artifacts the user identified, such as the matching input, stderr, checkpoint, or orbital file. Preserve their order.
3. Pass program only when supplied by the user or needed to resolve an ambiguity. Do not force a program that conflicts with a positive detector.
4. Call inspect_run and separate the response into execution or convergence verdict, scientific evidence, warnings, uncertainty, and next actions.
5. Distinguish facts parsed from the output from conclusions that remain conditional on missing input, geometry, method, basis, or state evidence.

Use compare_runs when the question depends on two outputs. Use plan_recovery only for NWChem after the inspection establishes a failure or instability and the matching input is available. Recovery planning returns candidate text for review; it does not write or launch anything.

If the user supplies only a PID, scheduler ID, or launch ID, do not treat that identifier as an output. Use chemtools-monitor-run for a Chemtools-owned launch ID, or ask for the primary output path.