atomate2.common.schemas#

Common schemas used by multiple workflows.

Modules

atomate2.common.schemas.cclib

Core definition of a cclib-generated task document.

atomate2.common.schemas.elastic

Schemas for elastic tensor fitting and related properties.

atomate2.common.schemas.math

Schemas for matrices and vectors.

atomate2.common.schemas.molecule

Core definition of Molecule metadata.

atomate2.common.schemas.structure

Core definition of Structure metadata.

atomate2.common.schemas.symmetry

Schemas for crystal symmetry.