atomate2.forcefields.jobs

Job to relax a structure using a force field (aka an interatomic potential).

Functions

forcefield_job

Decorate the make method of forcefield job makers.

Classes

ForceFieldDielectricMaker

Maker for the Born effective charges and the dielectric tensor from a force field.

ForceFieldRelaxMaker

Base Maker to calculate forces and stresses using any force field.

ForceFieldStaticMaker

Maker to calculate forces and stresses using any force field.

TYPE_CHECKING

bool(x) -> bool