vibesketch.inputs.xyz

The XYZ writer: the geometry of one species, nothing else.

XYZ carries element symbols and Cartesian coordinates in angstrom. Charge and multiplicity go into the comment line as key=value pairs, the extended XYZ convention that ASE and vibe-view read; a plain XYZ reader ignores them. Anything that describes a calculation is refused: an XYZ file cannot say which method or basis to use.

Classes

XyzWriter()

class vibesketch.inputs.xyz.XyzWriter

Bases: InputWriter

name: ClassVar[str] = 'xyz'

The registry name, also the value of Job.program.

description: ClassVar[str] = 'Cartesian geometry in angstrom, charge and spin in the comment'

One line for listings.

tasks: ClassVar[frozenset[Literal['geometry', 'sp', 'opt', 'freq', 'opt+freq', 'tddft', 'nmr']]] = frozenset({'geometry'})

The tasks this writer can express.