- class atomate2.vasp.builders.elastic.ElasticBuilder(tasks, elasticity, query=None, symprec=SETTINGS.SYMPREC, fitting_method=SETTINGS.ELASTIC_FITTING_METHOD, structure_match_tol=1e-5, **kwargs)#
The elastic builder compiles deformation tasks into an elastic document.
The process can be summarised as:
Find all deformation documents with the same formula.
Group the deformations by their parent structures.
Create an ElasticDocument from the group of tasks.
tasks (.Store) – Store of task documents.
elasticity (.Store) – Store for final elastic documents.
query (dict) – Dictionary query to limit tasks to be analyzed.
sympec (float) – Symmetry precision for desymmetrising deformations.
fitting_method (str) – The method used to fit the elastic tensor. See pymatgen for more details on the methods themselves. The options are: - “finite_difference” (note this is required if fitting a 3rd order tensor) - “independent” - “pseudoinverse”
structure_match_tol (float) – Numerical tolerance for structure equivalence.
**kwargs – Keyword arguments that will be passed to the Builder init.
symprec (float) –
Ensure indices on the tasks and elasticity collections.
Get all items to process into elastic documents.
list of dict – A list of deformation tasks aggregated by formula and containing the required data to generate elasticity documents.
Process deformation tasks into elasticity documents.
The deformation tasks will be grouped based on their parent structure (i.e., the structure before the deformation was applied).