atomate2.common.jobs.phonons

Jobs for running phonon calculations.

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 and max_length.
get_total_energy_per_cell	Job that computes total DFT energy of the cell.
run_phonon_displacements	Run phonon displacements.

Classes

ANGSTROM_TO_BOHR	Convert a string or number to a floating point number, if possible.
TYPE_CHECKING	bool(x) -> bool