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.
`generate_supercells`	Run phonon displacements.
`get_iso_atom`	Job to collect all atomic species of the structures and starting VASP calculation of isolated atoms.
`run_supercells`	Run supercell calculations.

Classes

bool(x) -> bool