view

py4vasp.view.GridQuantity

(

  • quantity: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str],
  • label: str,
  • isosurfaces: Sequence[py4vasp._third_party.view.view.Isosurface] = None

)

label

: str
Name of the quantity

quantity

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str]
The quantity which is to be plotted as an isosurface

py4vasp.view.IonArrow

(

  • quantity: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str],
  • label: str,
  • color: str,
  • radius: float

)

color

: str
Color with which the arrows should be drawn

label

: str
Name of the quantity

quantity

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str]
Vector quantity to be used to draw arrows at the ion positions

radius

: float
Radius of the arrows

py4vasp.view.Isosurface

(

  • isolevel: float,
  • color: str,
  • opacity: float

)

color

: str
Color with which the isosurface should be drawn

isolevel

: float
The isosurface moves through points where the interpolated data has this value.

opacity

: float
Amount of light blocked by the isosurface.

py4vasp.view.View

(

  • elements: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str],
  • lattice_vectors: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str],
  • positions: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str],
  • grid_scalars: Sequence[py4vasp._third_party.view.view.GridQuantity] = None,
  • ion_arrows: Sequence[py4vasp._third_party.view.view.IonArrow] = None,
  • supercell: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str] = (1, 1, 1),
  • show_cell: bool = True,
  • show_axes: bool = False,
  • show_axes_at: Sequence[float] = None,
  • shift: collections.abc.Buffer | numpy._typing._array_like._SupportsArray[numpy.dtype[Any]] | numpy._typing._nested_sequence._NestedSequence[numpy._typing._array_like._SupportsArray[numpy.dtype[Any]]] | complex | bytes | str | numpy._typing._nested_sequence._NestedSequence[complex | bytes | str] = None,
  • camera: str = ‘orthographic’,
  • atom_radius: float = None,
  • structure_title: str = None

)

atom_radius

: float = None
Defines the radius of the atoms in VASP Viewer

camera

: str = ‘orthographic’
Defines the camera view type (orthographic or perspective)

elements

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str]
Elements for all structures in the trajectory

grid_scalars

: Sequence[GridQuantity] = None
This sequence stores quantities that are generated on a grid.

ion_arrows

: Sequence[IonArrow] = None
This sequence stores arrows at the atom-centers.

lattice_vectors

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str]
Lattice vectors for all structures in the trajectory

positions

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str]
Ion positions for all structures in the trajectory

shift

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str] = None
Defines the shift of the origin

show_axes

: bool = False
Defines if the axes is shown in the viewer

show_axes_at

: Sequence[float] = None
Defines where the axis is shown, defaults to the origin

show_cell

: bool = True
Defines if a cell is shown in ngl.

structure_title

: str = None
Title of the structure to be shown in VASP Viewer

supercell

: Buffer | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | complex | bytes | str | _NestedSequence[complex | bytes | str] = (1, 1, 1)
Defines how many multiple of the cell are drawn along each of the coordinate axis.

to_ngl

()

Create a widget with NGL

This method creates the widget required to view a structure, isosurfaces and arrows at atom centers. The attributes of View are used as a starting point to determine which methods are called (either isosurface, arrows, etc).

to_vasp_viewer

()

Create a widget with VASP Viewer

This method creates the widget required to view a structure, isosurfaces and arrows at atom centers. The attributes of View are added to a dictionary with which to call initialize a VASP Viewer widget.