atomate2.common.flowsΒΆ

DFT code agnostic flows.

Modules

atomate2.common.flows.defect

Flows used in the calculation of defect properties.

atomate2.common.flows.elastic

Flows for calculating elastic constants.

atomate2.common.flows.electrode

Flow for electrode analysis.

atomate2.common.flows.eos

Define common EOS flow agnostic to electronic-structure code.

atomate2.common.flows.magnetism

Flows for calculating magnetic orderings and other magnetism-related tasks.

atomate2.common.flows.phonons

Flows for calculating phonons.