httk.atomistic.integrations.vasp.io.volumetric

Writer for VASP/VESTA volumetric grids.

Functions

write_vasp_volumetric(destination, poscar_payload, grid, *)

Write POSCAR content followed by a Fortran-order real-valued grid.

Module Contents

httk.atomistic.integrations.vasp.io.volumetric.write_vasp_volumetric(destination, poscar_payload, grid, *, cols=10)[source]

Write POSCAR content followed by a Fortran-order real-valued grid.

Parameters:

  • destination (str | os.PathLike[str] | io.TextIOBase) – Filesystem path or open text stream for the output.

  • poscar_payload (collections.abc.Mapping[str, Any]) – Neutral POSCAR payload supplying the structure header.

  • grid (Any) – Three-dimensional real-valued grid to write in Fortran order.

  • cols (int) – Maximum number of values written on each grid line.

Raises:

ValueError – If cols or grid cannot be represented in the format.