do_iterative_rattled_structures

do_iterative_rattled_structures#

autoplex.auto.phonons.jobs.do_iterative_rattled_structures(workflow_maker_gen_0, workflow_maker_gen_1, structure_list, mp_ids, dft_references=None, benchmark_structures=None, benchmark_mp_ids=None, pre_xyz_files=None, pre_database_dir=None, rattle_seed=None, fit_kwargs_list=None, number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, previous_output=None)[source]#

Job to run CompleteDFTvsMLBenchmarkWorkflow in an iterative manner.

Parameters:

  • workflow_maker_gen_0 (CompleteDFTvsMLBenchmarkWorkflow.) – First Iteration will be performed with this flow.

  • workflow_maker_gen_1 (CompleteDFTvsMLBenchmarkWorkflow.) – All Iterations after the first one will be performed with this flow.

  • structure_list (list[Structure]) – List of pymatgen structures.

  • mp_ids (list[str]) – Materials Project IDs.

  • 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.

  • rattle_seed (int | None) – Random seed.

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

  • number_of_iteration (int) – Number of iterations.

  • rms (float) – current maximum rms value

  • max_iteration (int.) – Maximum number of iterations to run.

  • rms_max (float.) – Will stop once the best potential has a max rmse below this value.

  • previous_output (dict | None.) – Dict including the output of the previous flow.