TaskDoc handling#

Handle atomate2 task document output.

Extend the methods in this file if more site-wise properties other than magmom should be extracted.

get_entry_from_taskdoc(taskdoc, property_and_queries=None, decorator_names=None)[source]#

Get the computed structure entry from TaskDoc.

Parameters:

  • taskdoc (StructureMetadata) – A task document generated as vasp task output by emmet-core, CP2K or force fields.

  • property_and_queries (list of (str, str) or list of str) – optional A list of property names to be retrieved from taskdoc, and the query string to retrieve them, paired in tuples. If only strings are given, will also query with the given string. These are properties that you wish to record besides “energy” and “uncorrected_energy”, etc. By default, will not record any other property.

  • decorator_names (list of str) – optional The name of decorators used in this CE workflow, used to determine what site properties to retrieve from TaskDoc and to include in the returned entry.

Returns:

The computed structure entry, with each site having the site property required by decorator, and the properties dict ready to be inserted into a CeDataWangler.

Return type:

ComputedStructureEntry, dict