ms_gui_castep_current
Queue CASTEP calculations on the current GUI document using presets for energy, geometry optimization, phonons, DOS, band structure, charge density, and density difference.
Instructions
Queue a CASTEP calculation on the current GUI document. Supports Energy, GeometryOptimization, phonon/frequency, DOS, band structure, charge density, and density difference presets.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cores | No | ||
| dryRun | No | ||
| quality | No | Medium | |
| exportFile | No | ||
| confirmToken | No | ||
| documentName | No | ||
| extraSettings | No | ||
| kPointQuality | No | Medium | |
| resultDocument | No | CASTEP.xsd | |
| calculationName | No | CASTEP_Calculation | |
| calculationType | No | High-level CASTEP calculation preset. | Energy |