charliecpeterson/chemtoolsmcp

chemtools-inspect-run

Inspect completed, failed, or partial output from NWChem, OpenMolcas, DIRAC, GRASP, Quantum ESPRESSO, QMCPACK, or ORCA. Use when the user asks whether a run is usable, why it failed, what the output proves, or what evidence supports a next step.

原文语言：英语

chemtools-monitor-run

Refresh execution state and scientific progress for a calculation launched by the active Chemtools MCP process. Use when the user provides a Chemtools launch ID and asks whether its local process or Slurm job is queued, running, complete, or making scientific…

原文语言：英语

chemtools-plan-calculation

Plan a computational chemistry calculation before input syntax is written. Use when the user wants ordered stages, assumptions, required scientific decisions, or a strategy for a new calculation rather than an input file or immediate launch.

原文语言：英语

chemtools-review-input

Review an existing NWChem, OpenMolcas, DIRAC, GRASP, Quantum ESPRESSO, or QMCPACK input before execution. Use when the user asks whether an input is valid, internally consistent, or ready to run without rewriting or launching it.

原文语言：英语