- class atomate2.vasp.drones.VaspDrone(**task_document_kwargs)[source]#
A VASP drone to parse VASP outputs.
**task_document_kwargs – Additional keyword args passed to
Parse VASP output files and return the output document.
path (str or Path or None) – Path to the directory containing vasprun.xml and OUTCAR files.
A VASP task document.
- Return type:
Get valid paths to assimilate.
There are some restrictions on the valid directory structures:
There can be only one vasprun in each directory. Nested directories are fine.
Directories designated “relax1”…”relax9” are considered to be parts of a multiple-optimization run.
Directories containing VASP output with “.relax1”…”.relax9” are also considered as parts of a multiple-optimization run.