VaspDrone

class atomate2.vasp.drones.VaspDrone(**task_document_kwargs)[source]

Bases: AbstractDrone

A VASP drone to parse VASP outputs.

Parameters:

**task_document_kwargs – Additional keyword args passed to TaskDoc.from_directory.

assimilate(path=None)[source]

Parse VASP output files and return the output document.

Parameters:

path (str or Path or None) – Path to the directory containing vasprun.xml and OUTCAR files.

Returns:

A VASP task document.

Return type:

TaskDoc

get_valid_paths(path)[source]

Get valid paths to assimilate.

There are some restrictions on the valid directory structures:

  1. There can be only one vasprun in each directory. Nested directories are fine.

  2. Directories designated “relax1”…”relax9” are considered to be parts of a multiple-optimization run.

  3. Directories containing VASP output with “.relax1”…”.relax9” are also considered as parts of a multiple-optimization run.

Parameters:

path (tuple of (str, list of str, list of str)) – Input path as a tuple generated from os.walk, i.e., (parent, subdirs, files).

Returns:

A list of paths to assimilate.

Return type:

list of str