atomate2.common.flows.mpmorphΒΆ

Define code agnostic MPMorph flows.

This file generalizes the MPMorph workflows of https://github.com/materialsproject/mpmorph originally written in atomate for VASP only to a more general code agnostic form.

For information about the current flows, contact: - Bryant Li (@BryantLi-BLI) - Aaron Kaplan (@esoteric-ephemera) - Max Gallant (@mcgalcode)

Classes

EquilibriumVolumeMaker

Equilibrate structure using NVT + EOS fitting.

FastQuenchMaker

Fast quench flow from high temperature to 0K structures.

MPMorphMDMaker

Base MPMorph flow for amorphous solid equilibration.

SlowQuenchMaker

Slow quench from high to low temperature structures.

TYPE_CHECKING

bool(x) -> bool