VaspData¶

class py4vasp.raw.VaspData(data)¶

Bases: NDArrayOperatorsMixin

Wraps the data produced by the VASP calculation.

Instead of exposing the underlying file structure directly, the data is wrapped in this container. This allows changing the way the data is internally represented without affecting the user. In particular, the data is possibly only lazily loaded when it is actually necessary.

By inheriting from NDArrayOperatorsMixin most numpy functionality except for the class attributes should work. If any other feature is needed any instance of this class can be passed into a numpy array. Please be aware that using the data in this way will access the file. If performance is an issue, make sure that this file I/O is reduced as much as possible.

Parameters:

data – The data wrapped by this container.

Attributes Summary

data
dtype	Describes the type of the contained data.
ndim	The number of dimensions of the data.
shape	The shape of the data.
size	The total number of elements of the data.

Methods Summary

astype(*args, **kwargs)	Copy of the array, cast to a specified type.
is_none()

Attributes Documentation

data¶

dtype¶

Describes the type of the contained data.

ndim¶

The number of dimensions of the data.

shape¶

The shape of the data. Empty tuple for scalar data.

size¶

The total number of elements of the data.

Methods Documentation

astype(*args, **kwargs)¶

Copy of the array, cast to a specified type.

is_none()¶