atlas.benchmarks package

Benchmark utilities for MLIP and DFT evaluation.

Subpackages

• atlas.benchmarks.dft package
  • Submodules
  • atlas.benchmarks.dft.dft_benchmark_core module
    • analyze_convergence()
    • build_benchmark_calculations()
    • determine_reference_value()
    • generate_toml_snippet()
    • monitor_and_collect()
    • select_representative_structures()
    • submit_benchmark_calculations()
  • atlas.benchmarks.dft.dft_benchmark_report module
    • generate_full_report()
    • plot_convergence()
    • print_summary_table()
  • atlas.benchmarks.dft.run_dft_benchmark module
    • load_config()
    • main()
    • parse_arguments()
  • Module contents
• atlas.benchmarks.mlip package
  • Submodules
  • atlas.benchmarks.mlip.mlip_benchmark_utils module
    • FoundationModelPath
    • RichUIManager
      • RichUIManager.complete_benchmark()
      • RichUIManager.create_layout()
      • RichUIManager.create_log_panel()
      • RichUIManager.create_progress_panel()
      • RichUIManager.create_sidebar_panel()
      • RichUIManager.log()
      • RichUIManager.start_benchmark()
      • RichUIManager.update_display()
    • adjust_color_brightness()
    • clear_model_data()
    • clear_plot_data()
    • create_args_from_toml()
    • create_calculator_for_model()
    • create_final_multi_panel_plot()
    • create_foundation_model_calculator()
    • create_foundation_model_paths()
    • custom_print()
    • get_model_color()
    • get_model_colors_by_names()
    • get_model_data()
    • get_model_display_name()
    • get_model_display_names()
    • get_plot_data()
    • get_ui_manager()
    • initialize_model_data()
    • load_model_from_aiida()
    • load_toml_config()
    • parse_arguments()
    • save_plot_dual_format()
    • set_model_display_name()
    • set_plot_data()
    • set_ui_manager()
  • atlas.benchmarks.mlip.mlip_benchmarks module
    • coexistence_structure_melting_point()
    • gen_magic_number_list_chini()
    • prepare_coexistence_structure_lammps()
    • run_defect_formation_energy_benchmark()
    • run_elastic_properties_benchmark()
    • run_energy_md_benchmark()
    • run_evaluate_database()
    • run_final_db_size_benchmark()
    • run_gsfe_benchmark()
    • run_high_temp_md_benchmark()
    • run_learning_curves_benchmark()
    • run_magic_cluster_benchmark()
    • run_md_count_benchmark()
    • run_melting_point_benchmark()
    • run_phonon_dispersion_benchmark()
    • run_surface_energies_benchmark()
  • atlas.benchmarks.mlip.evaluate_mlip_performance module
    • main()
  • Module contents

Submodules

atlas.benchmarks.benchmark_utils module

DFT benchmark utilities for the ATLAS package.

atlas.benchmarks.benchmark_utils.compute_kpt_density(kpoints: Kpoints, poscar: Poscar)

atlas.benchmarks.benchmark_utils.gen_kspacing_from_vasp_input(path: Path, kpoints: Kpoints = None, poscar: Poscar = None) → array

Generate an array containing the kpoint density for the compound on the 3 axis, in 2pi*A^-1 units, using VASP files. This requires a POSCAR and a KPOINTS from vasp, which can be specified using either a single path or by passing their equivalent pymatgen objects as arguments.

Parameters:

• path (plb.Path | str) – Path object or string representing a path where both required files are located

• kpoints (Vasp.Kpoints, optional) – pymatgen Kpoints object, by default None

• poscar (Vasp.Poscar, optional) – pymatgen Poscar object, by default None

Returns:

3 element array containing the kpoint density on each axis, in 2pi*A^-1 units.

Return type:

np.array

Module contents

Module containing benchmark utilities for selecting best DFT settings.