atomate2.vasp.schemas.defect
atomate2.vasp.schemas.defect#
Schemas for defect documents.
Functions
Find the entry with the given dir_name. |
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Calculate dQ from the initial and final structures. |
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Sort a list defined when we can only compute a positive-definite distance. |
Classes
Configuration-coordinate definition of configuration-coordinate diagram. |
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Collection of computed wavefunction overlap objects. |