autoplex.auto.phonons.jobs

General AutoPLEX automation jobs.

Functions

complete_benchmark	Construct a complete flow for benchmarking the MLIP fit quality using a DFT based phonon structure.
dft_phonopy_gen_data	Job to generate DFT reference database using phonopy to be used for fitting ML potentials.
dft_random_gen_data	Job to generate random structured DFT reference database to be used for fitting ML potentials.
do_iterative_rattled_structures	Job to run CompleteDFTvsMLBenchmarkWorkflow in an iterative manner.
generate_supercells	Run phonon displacements.
get_iso_atom	Job to collect all atomic species of the structures and starting VASP calculation of isolated atoms.
get_phonon_output	Job to collect and process all phonon-related output information for a potential restart of the flow.
run_supercells	Run supercell calculations.