atomate2.common.schemasΒΆ

Common schemas used by multiple workflows.

Modules

anharmonicity

Schemas for anharmonicity quantification.

cclib

Core definition of a cclib-generated task document.

defects

General schemas for defect workflow outputs.

elastic

Schemas for elastic tensor fitting and related properties.

gruneisen

General schemas for Grueneisen parameter workflow outputs.

magnetism

Schemas for magnetic ordering calculations.

phonons

Schemas for phonon documents.

qha

Schemas for qha documents.