aesp package

Subpackages

• aesp.calculator package
  • Submodules
  • aesp.calculator.abacus module
    • AbacusInputs
      • AbacusInputs.get_deepks_descriptor()
      • AbacusInputs.get_deepks_model()
      • AbacusInputs.get_input()
      • AbacusInputs.get_mass()
      • AbacusInputs.get_orb()
      • AbacusInputs.get_pp()
      • AbacusInputs.read_inputf()
      • AbacusInputs.set_deepks_descriptor()
      • AbacusInputs.set_deepks_model()
      • AbacusInputs.set_input()
      • AbacusInputs.set_mass()
      • AbacusInputs.set_orb()
      • AbacusInputs.set_pp()
      • AbacusInputs.write_deepks()
      • AbacusInputs.write_input()
      • AbacusInputs.write_kpt()
      • AbacusInputs.write_pporb()
    • FpOpAbacusInputs
      • FpOpAbacusInputs.args()
    • PrepAbacus
      • PrepAbacus.prep_task()
    • PrepFpOpAbacus
      • PrepFpOpAbacus.execute()
      • PrepFpOpAbacus.get_input_sign()
      • PrepFpOpAbacus.get_output_sign()
    • RunAbacus
      • RunAbacus.check_run_success()
      • RunAbacus.input_files()
      • RunAbacus.run_task()
    • RunFpOpAbacus
      • RunFpOpAbacus.args()
      • RunFpOpAbacus.execute()
      • RunFpOpAbacus.get_input_sign()
      • RunFpOpAbacus.get_output_sign()
    • get_pporbdpks_from_stru()
    • get_suffix_calculation()
  • aesp.calculator.base module
    • PrepFp
      • PrepFp.execute()
      • PrepFp.get_input_sign()
      • PrepFp.get_output_sign()
      • PrepFp.prep_task()
    • RunFp
      • RunFp.args()
      • RunFp.execute()
      • RunFp.get_input_sign()
      • RunFp.get_output_sign()
      • RunFp.input_files()
      • RunFp.normalize_config()
      • RunFp.optional_input_files()
      • RunFp.run_task()
    • run_command()
  • aesp.calculator.cp2k module
    • Cp2kInputs
      • Cp2kInputs.args()
      • Cp2kInputs.inp_file_from_file()
      • Cp2kInputs.inp_template
    • FpOpCp2kInputs
      • FpOpCp2kInputs.args()
    • PrepCp2k
      • PrepCp2k.prep_task()
    • PrepFpOpCp2k
      • PrepFpOpCp2k.execute()
      • PrepFpOpCp2k.get_input_sign()
      • PrepFpOpCp2k.get_output_sign()
    • RunCp2k
      • RunCp2k.check_run_success()
      • RunCp2k.input_files()
      • RunCp2k.run_task()
    • RunFpOpCp2k
      • RunFpOpCp2k.args()
      • RunFpOpCp2k.execute()
      • RunFpOpCp2k.get_input_sign()
      • RunFpOpCp2k.get_output_sign()
    • get_run_type()
  • aesp.calculator.dpmd module
    • DpmdInputs
      • DpmdInputs.args()
      • DpmdInputs.incar_from_file()
      • DpmdInputs.incar_template
      • DpmdInputs.normalize_config()
    • PrepDpmd
      • PrepDpmd.prep_task()
    • RunDpmd
      • RunDpmd.args()
      • RunDpmd.input_files()
      • RunDpmd.optional_input_files()
      • RunDpmd.run_task()
  • aesp.calculator.emt module
    • EmtInputs
      • EmtInputs.args()
      • EmtInputs.incar_from_file()
      • EmtInputs.incar_template
      • EmtInputs.normalize_config()
    • PrepEmt
      • PrepEmt.prep_task()
    • RunEmt
      • RunEmt.args()
      • RunEmt.input_files()
      • RunEmt.optional_input_files()
      • RunEmt.run_task()
  • aesp.calculator.gaussian module
    • GaussianInputs
      • GaussianInputs.args()
    • PrepGaussian
      • PrepGaussian.prep_task()
    • RunGaussian
      • RunGaussian.args()
      • RunGaussian.input_files()
      • RunGaussian.optional_input_files()
      • RunGaussian.run_task()
  • aesp.calculator.gulp module
    • GulpInputs
      • GulpInputs.args()
      • GulpInputs.from_file()
      • GulpInputs.normalize_config()
    • PrepGulp
      • PrepGulp.prep_task()
    • RunGulp
      • RunGulp.args()
      • RunGulp.input_files()
      • RunGulp.optional_input_files()
      • RunGulp.process_data()
      • RunGulp.run_task()
  • aesp.calculator.matgl module
    • MatglInputs
      • MatglInputs.args()
      • MatglInputs.incar_from_file()
      • MatglInputs.incar_template
      • MatglInputs.normalize_config()
    • PrepMatgl
      • PrepMatgl.prep_task()
    • RunMatgl
      • RunMatgl.args()
      • RunMatgl.input_files()
      • RunMatgl.optional_input_files()
      • RunMatgl.process_data()
      • RunMatgl.run_task()
  • aesp.calculator.vasp module
    • PrepVasp
      • PrepVasp.prep_task()
    • RunVasp
      • RunVasp.args()
      • RunVasp.input_files()
      • RunVasp.optional_input_files()
      • RunVasp.run_task()
    • VaspInputs
      • VaspInputs.args()
      • VaspInputs.incar_from_file()
      • VaspInputs.incar_template
      • VaspInputs.make_kpoints()
      • VaspInputs.make_potcar()
      • VaspInputs.normalize_config()
      • VaspInputs.potcars
      • VaspInputs.potcars_from_file()
    • make_kspacing_kpoints()
• aesp.configs package
  • Submodules
  • aesp.configs.dflow module
    • dflow_conf_args()
    • dflow_config()
    • dflow_config_lower()
    • dflow_s3_config()
    • dflow_s3_config_lower()
    • workflow_config_from_dict()
  • aesp.configs.inputs module
    • alcsp_config()
    • csp_base_config()
    • input_config()
    • input_varint()
    • stdcsp_config()
  • aesp.configs.opt_params module
    • cvg_criterion_confg()
    • generation_adaptive_config()
    • generation_config()
    • operator_variant()
    • opt_params_variant()
    • population_adaptive_config()
    • population_config()
    • std_config()
  • aesp.configs.stage module
    • calc_stage_config()
    • calc_stages_variant()
    • dp_dist_train_args1()
    • dp_train_args1()
    • dpcsp_stages_config()
    • stage_stop_cond_config()
    • variant_train1()
  • aesp.configs.step module
    • base_step_config()
    • dpcsp_step_config()
    • stcsp_step_config()
  • aesp.configs.step_base module
    • dispatcher_args()
    • init_executor()
    • normalize_step_config()
    • step_conf_args()
    • template_conf_args()
    • template_slice_conf_args()
    • variant_executor()
• aesp.entrypoint package
  • Submodules
  • aesp.entrypoint.analysis module
    • analysis()
    • csp_analysis()
    • dp_train_csp()
    • process_generation()
  • aesp.entrypoint.download module
    • download()
  • aesp.entrypoint.main module
    • main()
    • parse_args()
  • aesp.entrypoint.resubmit module
    • resubmit_csp()
    • split_list()
  • aesp.entrypoint.status module
    • status()
  • aesp.entrypoint.submit module
    • submit_csp()
    • workflow_dpcsp()
    • workflow_stcsp()
  • aesp.entrypoint.watch module
    • update_finished_steps()
    • watch()
• aesp.func package
  • Submodules
  • aesp.func.args_setup module
    • args_setup()
  • aesp.func.database module
    • DataConnection
      • DataConnection.add_relaxed_stage()
      • DataConnection.add_unrelaxed_candidate()
      • DataConnection.get_atoms()
      • DataConnection.get_candidates()
      • DataConnection.get_diversity()
      • DataConnection.get_energy_base_operator()
      • DataConnection.get_max_continuous_opt_num()
      • DataConnection.get_max_generation()
      • DataConnection.get_max_stage()
      • DataConnection.get_next_id()
      • DataConnection.get_next_s_id()
      • DataConnection.get_number_of_candidates()
      • DataConnection.get_param()
      • DataConnection.get_participation_in_pairing()
      • DataConnection.is_duplicate()
      • DataConnection.update_population()
  • aesp.func.entrypoint_func module
    • change_logger()
    • config_check()
    • get_last_step()
    • get_step_dict()
    • get_step_list()
    • global_config_workflow()
    • normalize()
    • print_citation()
    • print_logo()
    • write_input()
  • aesp.func.population module
    • Population
      • Population.get_candidates()
      • Population.get_diversity()
    • count_looks_like()
    • get_raw_score()
  • aesp.func.scheduler module
    • DPScheduler
      • DPScheduler.next_stage()
      • DPScheduler.s_converged
    • STScheduler
      • STScheduler.g_converged
      • STScheduler.next_generation()
      • STScheduler.next_stage()
      • STScheduler.s_converged
  • aesp.func.traj_render module
• aesp.gui package
  • Submodules
  • aesp.gui.atoms_info module
    • atoms_to_rgb()
    • show_atoms()
    • show_atoms_info()
  • aesp.gui.gui module
• aesp.operator package
  • Subpackages
    • aesp.operator.crossover package
      • Submodules
      • aesp.operator.crossover.base module
      • aesp.operator.crossover.cylinder module
      • aesp.operator.crossover.plane module
      • aesp.operator.crossover.sphere module
    • aesp.operator.mutation package
      • Submodules
      • aesp.operator.mutation.base module
      • aesp.operator.mutation.permutation module
      • aesp.operator.mutation.ripple module
      • aesp.operator.mutation.strain module
  • Submodules
  • aesp.operator.base module
    • OperatorBase
      • OperatorBase.update_species()
• aesp.structure package
  • Submodules
  • aesp.structure.base module
    • StructBase
      • StructBase.adjustment_config()
      • StructBase.calc_fp_describe()
      • StructBase.check_distance()
      • StructBase.cylinder_cross_params_config()
      • StructBase.distribution_config()
      • StructBase.from_atoms()
      • StructBase.gen_by_crossover()
      • StructBase.gen_by_generator()
      • StructBase.gen_by_mutation()
      • StructBase.gen_by_seeds()
      • StructBase.gen_continuous_mutation()
      • StructBase.gen_ea()
      • StructBase.get_fp_similarity()
      • StructBase.get_spg_info()
      • StructBase.is_within_bounds()
      • StructBase.looks_like()
      • StructBase.operator_adaptive_variant()
      • StructBase.permutation_mut_params_config()
      • StructBase.plane_cross_params_cofig()
      • StructBase.ripple_mut_params_config()
      • StructBase.set_ea_params()
      • StructBase.sphere_cross_params_cofig()
      • StructBase.standardize_cell()
      • StructBase.strain_mut_params_config()
      • StructBase.tol_matrix_config()
      • StructBase.update_species_order()
  • aesp.structure.bulk module
    • Bulk
      • Bulk.args()
      • Bulk.calc_fp_describe()
      • Bulk.crossover_config()
      • Bulk.generator_config()
      • Bulk.hard_constrains_config()
      • Bulk.mutation_config()
      • Bulk.random_gen_params_config()
      • Bulk.random_move()
      • Bulk.random_rotation()
      • Bulk.set_ea_params()
  • aesp.structure.cluster module
    • Cluster
      • Cluster.add_cell()
      • Cluster.args()
      • Cluster.calc_fp_describe()
      • Cluster.crossover_config()
      • Cluster.gen_by_crossover()
      • Cluster.gen_by_generator()
      • Cluster.gen_by_mutation()
      • Cluster.gen_by_seeds()
      • Cluster.generator_config()
      • Cluster.get_spg_info()
      • Cluster.hard_constrains_config()
      • Cluster.mutation_config()
      • Cluster.random_gen_params_config()
      • Cluster.random_rotation()
      • Cluster.reset_positions()
      • Cluster.set_ea_params()
  • aesp.structure.layer module
• aesp.utils package
  • Submodules
  • aesp.utils.deepmd module
  • aesp.utils.dispatcher module
    • make_submission()
  • aesp.utils.dpgen2 module
    • init_executor()
    • set_directory()
  • aesp.utils.plotly_graph module
    • draw_con_mut_factor()
    • draw_diversity()
    • draw_ea()
    • draw_prob()
    • draw_size()
  • aesp.utils.run_command module
    • run_command()
  • aesp.utils.tool module
    • create_symlinks()
    • expand_idx()
    • format_ranges()
    • get_kpoints()
    • print_in_box()
• aesp.workflow package

Submodules

aesp.constant module