get_phonon_output

get_phonon_output#

autoplex.auto.phonons.jobs.get_phonon_output(metrics, benchmark_structures=None, benchmark_mp_ids=None, dft_references=None, pre_xyz_files=None, pre_database_dir=None, fit_kwargs_list=None)[source]#

Job to collect and process all phonon-related output information for a potential restart of the flow.

This function aggregates benchmark results, DFT reference data, and other input parameters to determine the best fit RMSE from phonon calculations across all benchmark fits.

Parameters:

  • metrics (list[dict]) – List of metric dictionaries from complete_benchmark jobs.

  • dft_references (list[PhononBSDOSDoc] | None) – List of DFT reference files containing the PhononBSDOCDoc object. Reference files have to refer to a finite displacement of 0.01. For benchmarking, only 0.01 is supported

  • benchmark_structures (list[Structure] | None) – The pymatgen structure for benchmarking.

  • benchmark_mp_ids (list[str] | None) – Materials Project ID of the benchmarking structure.

  • pre_xyz_files (list[str] or None) – Names of the pre-database train xyz file and test xyz file.

  • pre_database_dir (str or None) – The pre-database directory.

  • fit_kwargs_list (list[dict].) – Dict including MLIP fit keyword args.