alframework package

Subpackages

• alframework.builders package
  • Submodules
    • alframework.builders.builders module
      • TiAl_builder_task()
      • atomic_system_builder()
      • atomic_system_task()
      • condensed_phase_builder()
      • construct_simulation_box()
      • create_atomic_system()
      • readMolFiles()
      • simple_cfg_loader_task()
      • simple_condensed_phase_builder_task()
      • simple_multi_condensed_phase_builder_task()
      • to_mic()
    • alframework.builders.moltensalt_builder module
      • atomic_system_builder()
      • construct_simulation_box()
      • create_atomic_system()
      • test_atomic_system()
      • test_distances()
      • to_mic()
    • alframework.builders.reactive_builder module
      • load_reactive_task()
• alframework.ml_interfaces package
  • Submodules
    • alframework.ml_interfaces.hippynn_interface module
      • HIPNN_ASE_calculator()
      • HIPNN_ASE_load_ensemble()
      • train_HIPNN_model()
      • train_HIPNN_model_wrapper()
    • alframework.ml_interfaces.neurochem_interface module
      • NeuroChemCalculator()
      • NeuroChemTrainer
        • NeuroChemTrainer.train_models()
• alframework.parsl_resource_configs package
  • Submodules
    • alframework.parsl_resource_configs.chicoma module
    • alframework.parsl_resource_configs.darwin module
• alframework.qm_interfaces package
  • Submodules
    • alframework.qm_interfaces.ase_calculator_interface module
    • alframework.qm_interfaces.orca5_interface module
      • orcaGenerator
        • orcaGenerator.check_normal_termination()
        • orcaGenerator.parse_output()
        • orcaGenerator.single_point()
        • orcaGenerator.write_orca_input()
    • alframework.qm_interfaces.vaspase_interface module
      • SCFConvergenceFailure
      • VASPGenerator
        • VASPGenerator.get_magmom()
        • VASPGenerator.single_point()
• alframework.samplers package
  • Submodules
    • alframework.samplers.ASE_ensemble_constructor module
      • MLMD_calculator
        • MLMD_calculator.calculate()
      • Well_Potential
        • Well_Potential.calculate()
    • alframework.samplers.ml_driven_md_sampling module
      • moldyn_sampler()
    • alframework.samplers.mlmd_sampling module
      • mlmd_sampling()
    • alframework.samplers.reactive_sampler module
      • dimer_sampler()
      • neb_sampler()
• alframework.tools package
  • Submodules
    • alframework.tools.molecules_class module
      • MoleculesObject
        • MoleculesObject.append_atoms()
        • MoleculesObject.check_convergence()
        • MoleculesObject.check_stored_results()
        • MoleculesObject.get_atoms()
        • MoleculesObject.get_metadata()
        • MoleculesObject.get_moleculeid()
        • MoleculesObject.get_results()
        • MoleculesObject.get_system_signature()
        • MoleculesObject.set_converged_flag()
        • MoleculesObject.store_results()
        • MoleculesObject.update_atoms()
        • MoleculesObject.update_metadata()
      • compare_chemical_composition()
    • alframework.tools.plotting module
      • analysis_plot()
    • alframework.tools.pyanitools module
      • PY_VERSION
      • anidataloader
        • anidataloader.cleanup()
        • anidataloader.get_data()
        • anidataloader.get_group_list()
        • anidataloader.group_size()
        • anidataloader.h5py_dataset_iterator()
        • anidataloader.iter_group()
        • anidataloader.size()
      • datapacker
        • datapacker.cleanup()
        • datapacker.store_data()
    • alframework.tools.tools module
      • annealing_schedule()
      • build_ANI_info()
      • build_input_dict()
      • compute_empirical_formula()
      • find_empty_directory()
      • load_config_file()
      • load_module_from_config()
      • load_module_from_string()
      • parsl_task_queue
        • parsl_task_queue.add_task()
        • parsl_task_queue.get_completed_number()
        • parsl_task_queue.get_exec_done_number()
        • parsl_task_queue.get_failed_number()
        • parsl_task_queue.get_number()
        • parsl_task_queue.get_queued_number()
        • parsl_task_queue.get_running_number()
        • parsl_task_queue.get_task_results()
        • parsl_task_queue.get_task_status()
        • parsl_task_queue.print_status()
      • random_rotation_matrix()
      • store_current_data()
      • system_checker()