vasppy.vaspmeta module

class VASPMeta(title, description, status, notes=None, type=None, track=None)[source]

Bases: object

VASPMeta class for storing additional VASP calculation metadata

Initialise a VASPMeta object.

Parameters:

  • title (Str) – The title string for this calculation

  • description (Str) – Long description

  • status (Str) – Current status of the calculation. Expected strings are (to-run, incomplete, finished, dropped)

  • ( (track) – obj:Str, optional): Any additional notes. Defaults to None.

  • ( – obj:Str, optional): Can be used to describe the calculation type. Defaults to None.

  • ( – obj:dict(str: str), optional): An optional dict of pairs of filenames for files to track. For each key: value pair, the key is the current filename in the directory. The value is the new filename that list of filenames to calculate md5 hashes files to calculate hashes for when summarising the calculation output. Defaults to None.

Returns:

None

classmethod from_file(filename)[source]

Create a VASPMeta object by reading a vaspmeta.yaml file

Parameters:

filename (Str) – filename to read in.

Returns:

the VASPMeta object

Return type:

(vasppy.VASPMeta)