atomate2.vasp.jobs.phonons#

Functions

generate_frequencies_eigenvectors

Analyze the phonon runs and summarize the results.

generate_phonon_displacements

Generate displaced structures with phonopy.

get_supercell_size

Determine supercell size with given min_length.

get_total_energy_per_cell

Job that computes total dft energy of the cell.

run_phonon_displacements

Run phonon displacements.

Classes

PhononDisplacementMaker

Maker to perform a static calculation as a part of the finite displacement method.

VaspToTHz

Convert a string or number to a floating point number, if possible.