ms_castep
Run CASTEP calculations on input documents with presets for energy, geometry optimization, phonons, DOS, band structure, charge density, and density difference.
Instructions
Run a CASTEP task or preset calculation on an input document located under the MS-MCP work root. Presets include Energy, GeometryOptimization, Frequency/phonons, DOS, band structure, charge density, and density difference.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| task | No | CASTEP task name or high-level preset. Presets are mapped to the correct CASTEP task and property settings. | Energy |
| cores | No | ||
| dryRun | No | ||
| project | No | ||
| settings | No | ||
| confirmToken | No | ||
| inputDocument | Yes |