atomate2.vasp.jobs.amsetΒΆ

Module defining jobs for combining AMSET and VASP calculations.

Functions

calculate_deformation_potentials

Generate the deformation.h5 (containing deformation potentials) using AMSET.

calculate_polar_phonon_frequency

Calculate the polar phonon frequency using amset.

generate_wavefunction_coefficients

Generate wavefunction.h5 file using amset.

run_amset_deformations

Run amset deformations.

Classes

DenseUniformMaker

Maker to perform a dense uniform non-self consistent field calculation.

HSEDenseUniformMaker

Maker to perform a dense uniform non-self consistent field calculation.

HSEStaticDeformationMaker

Maker to perform an HSE06 static calculations on structural deformations.

StaticDeformationMaker

Maker to perform a static calculations on structural deformations.

TYPE_CHECKING

bool(x) -> bool