atomate2.common.jobsΒΆ

DFT code agnostic jobs.

Modules

anharmonicity

Jobs for running anharmonicity quantification.

defect

Jobs for defect calculations.

elastic

Jobs used in the calculation of elastic tensors.

electrode

Jobs for electrode analysis.

eos

Define common jobs used in EOS workflows, electronic-structure code agnostic.

gruneisen

Jobs for Grueneisen parameter computations.

magnetism

Jobs used for enumeration/calculation of collinear magnetic orderings.

mpmorph

Define utility functions for amorphous structure equilibration.

phonons

Jobs for running phonon calculations.

qha

Jobs for running qha calculations.

utils

Module defining common jobs.