Vasp Module

Pylada provides an interface wrapping the VASP density functional theory code. This interface manages the input to VASP, launching the code itself (as an external program), and retrieving the results as python object. It makes it much easier to use VASP as one step of a more complex computational scheme.

Contents:

• Vasp class
• Relaxation methods
• Extraction classes

pylada.vasp.read_input(filepath='input.py', namespace=None)

Specialized read_input function for vasp.

Parameters :

filepath : str

A path to the input file.

namespace : dict

Additional names to include in the local namespace when evaluating the input file.

It add a few names to the input-file’s namespace.

pylada.vasp.read_incar(filename='INCAR')

Reads a functional from an INCAR.

Parameters:filename –

It can be one of the following:

• An iterable object: each iteration should yield a line in the INCAR.
• A string (single line): path to a directory containing an INCAR or to an INCAR file itself.
• A string (multi-line): should be the content of an INCAR.

Defaults to ‘INCAR’.

Returns:A vasp functional equivalent to the INCAR. Return type:Vasp