Index

A

a: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/a (Argument) AbacusInputs (class in aesp.calculator.abacus) adaptive: aesp_config[std-sp]/opt_params[std]/generation/adaptive (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive (Argument) aesp_config[std-sp]/opt_params[std]/population/adaptive (Argument) add_cell() (aesp.structure.cluster.Cluster method) add_relaxed_stage() (aesp.func.database.DataConnection method) add_unrelaxed_candidate() (aesp.func.database.DataConnection method) adjustment_config() (aesp.structure.base.StructBase static method) aesp module aesp.calculator module aesp.calculator.abacus module aesp.calculator.base module aesp.calculator.cp2k module aesp.calculator.dpmd module aesp.calculator.emt module aesp.calculator.gaussian module aesp.calculator.gulp module aesp.calculator.matgl module aesp.calculator.vasp module aesp.configs module aesp.configs.dflow module aesp.configs.inputs module aesp.configs.opt_params module aesp.configs.stage module aesp.configs.step module aesp.configs.step_base module aesp.constant module aesp.entrypoint module aesp.entrypoint.analysis module aesp.entrypoint.download module aesp.entrypoint.main module aesp.entrypoint.resubmit module aesp.entrypoint.status module aesp.entrypoint.submit module aesp.entrypoint.watch module aesp.func module aesp.func.args_setup module aesp.func.database module aesp.func.entrypoint_func module aesp.func.population module aesp.func.scheduler module aesp.gui module aesp.gui.atoms_info module aesp.operator module aesp.operator.base module aesp.operator.crossover module aesp.operator.crossover.base module aesp.operator.crossover.cylinder module aesp.operator.crossover.plane module aesp.operator.crossover.sphere module aesp.operator.mutation module aesp.operator.mutation.base module aesp.operator.mutation.permutation module aesp.operator.mutation.ripple module aesp.operator.mutation.strain module aesp.structure module aesp.structure.base module aesp.structure.bulk module aesp.structure.cluster module aesp.structure.layer module aesp.utils module aesp.utils.deepmd module aesp.utils.dpgen2 module aesp.utils.plotly_graph module aesp.utils.run_command module aesp.utils.tool module aesp.workflow module aesp_config (Argument) aesp_config: aesp_config/type (Argument) type: aesp_config: aesp_config (Argument) aesp_config[std-sp]/calc_stages (Argument) calc_stages: aesp_config[std-sp]/calc_stages/type (Argument) type: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/f_max (Argument) f_max: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/model (Argument) model: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/relax_cell (Argument) relax_cell: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/step_max (Argument) step_max: aesp_config[std-sp]/calc_stages[dpmd]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[dpmd]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[dpmd]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[dpmd]/run_config/log (Argument) log: aesp_config[std-sp]/calc_stages[dpmd]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[dpmd]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[emt]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[emt]/inputs_config/f_max (Argument) f_max: aesp_config[std-sp]/calc_stages[emt]/inputs_config/relax_cell (Argument) relax_cell: aesp_config[std-sp]/calc_stages[emt]/inputs_config/step_max (Argument) step_max: aesp_config[std-sp]/calc_stages[emt]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[emt]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[emt]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[emt]/run_config/log (Argument) log: aesp_config[std-sp]/calc_stages[emt]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[emt]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/deepks_descriptor (Argument) deepks_descriptor: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/deepks_model (Argument) deepks_model: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/element_mass (Argument) element_mass: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/input_file (Argument) input_file: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/kpt_file (Argument) kpt_file: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/orb_files (Argument) orb_files: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/pp_files (Argument) pp_files: aesp_config[std-sp]/calc_stages[fpop_abacus]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[fpop_abacus]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[fpop_abacus]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[fpop_abacus]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[fpop_cp2k]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[fpop_cp2k]/inputs_config/inp_file (Argument) inp_file: aesp_config[std-sp]/calc_stages[fpop_cp2k]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[fpop_cp2k]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[fpop_cp2k]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[fpop_cp2k]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/basis_set (Argument) basis_set: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/charge (Argument) charge: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/fragment_guesses (Argument) fragment_guesses: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/keywords (Argument) keywords: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/keywords_high_multiplicity (Argument) keywords_high_multiplicity: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/multiplicity (Argument) multiplicity: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/nproc (Argument) nproc: aesp_config[std-sp]/calc_stages[gaussian]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[gaussian]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[gaussian]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[gaussian]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[gaussian]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[gulp]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[gulp]/inputs_config/kw_file (Argument) kw_file: aesp_config[std-sp]/calc_stages[gulp]/inputs_config/pp_file (Argument) pp_file: aesp_config[std-sp]/calc_stages[gulp]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[gulp]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[gulp]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[gulp]/run_config/log (Argument) log: aesp_config[std-sp]/calc_stages[gulp]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[gulp]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[matgl]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[matgl]/inputs_config/f_max (Argument) f_max: aesp_config[std-sp]/calc_stages[matgl]/inputs_config/model (Argument) model: aesp_config[std-sp]/calc_stages[matgl]/inputs_config/relax_cell (Argument) relax_cell: aesp_config[std-sp]/calc_stages[matgl]/inputs_config/step_max (Argument) step_max: aesp_config[std-sp]/calc_stages[matgl]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[matgl]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[matgl]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[matgl]/run_config/log (Argument) log: aesp_config[std-sp]/calc_stages[matgl]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[matgl]/task_max (Argument) task_max: aesp_config[std-sp]/calc_stages[vasp]/inputs_config (Argument) inputs_config: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/incar (Argument) incar: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/kgamma (Argument) kgamma: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/kspacing (Argument) kspacing: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/pp_files (Argument) pp_files: aesp_config[std-sp]/calc_stages[vasp]/pstress (Argument) pstress: aesp_config[std-sp]/calc_stages[vasp]/run_config (Argument) run_config: aesp_config[std-sp]/calc_stages[vasp]/run_config/command (Argument) command: aesp_config[std-sp]/calc_stages[vasp]/run_config/log (Argument) log: aesp_config[std-sp]/calc_stages[vasp]/run_config/out (Argument) out: aesp_config[std-sp]/calc_stages[vasp]/task_max (Argument) task_max: aesp_config[std-sp]/default_step_config (Argument) default_step_config: aesp_config[std-sp]/default_step_config/continue_on_failed (Argument) continue_on_failed: aesp_config[std-sp]/default_step_config/continue_on_num_success (Argument) continue_on_num_success: aesp_config[std-sp]/default_step_config/continue_on_success_ratio (Argument) continue_on_success_ratio: aesp_config[std-sp]/default_step_config/executor (Argument) executor: aesp_config[std-sp]/default_step_config/executor/type (Argument) type: aesp_config[std-sp]/default_step_config/parallelism (Argument) parallelism: aesp_config[std-sp]/default_step_config/template_config (Argument) template_config:

aesp_config[std-sp]/default_step_config/template_config/envs (Argument) envs: aesp_config[std-sp]/default_step_config/template_config/image (Argument) image: aesp_config[std-sp]/default_step_config/template_config/retry_on_transient_error (Argument) retry_on_transient_error: aesp_config[std-sp]/default_step_config/template_config/timeout (Argument) timeout: aesp_config[std-sp]/default_step_config/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: aesp_config[std-sp]/default_step_config/template_slice_config (Argument) template_slice_config: aesp_config[std-sp]/default_step_config/template_slice_config/group_size (Argument) group_size: aesp_config[std-sp]/default_step_config/template_slice_config/pool_size (Argument) pool_size: aesp_config[std-sp]/opt_params (Argument) opt_params: aesp_config[std-sp]/opt_params/type (Argument) type: aesp_config[std-sp]/opt_params[std]/cvg_criterion (Argument) cvg_criterion: aesp_config[std-sp]/opt_params[std]/cvg_criterion/continuous_opt_num (Argument) continuous_opt_num: aesp_config[std-sp]/opt_params[std]/cvg_criterion/max_gen_num (Argument) max_gen_num: aesp_config[std-sp]/opt_params[std]/generation (Argument) generation: aesp_config[std-sp]/opt_params[std]/generation/adaptive (Argument) adaptive: aesp_config[std-sp]/opt_params[std]/generation/adaptive/size_change_ratio (Argument) size_change_ratio: aesp_config[std-sp]/opt_params[std]/generation/gen_size (Argument) gen_size: aesp_config[std-sp]/opt_params[std]/operator (Argument) operator: aesp_config[std-sp]/opt_params[std]/operator/type (Argument) type: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive (Argument) adaptive: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive/type (Argument) type: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[adjustment]/factor (Argument) factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[adjustment]/use_recent_gen (Argument) use_recent_gen: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[distribution]/use_recent_gen (Argument) use_recent_gen: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover (Argument) crossover: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params (Argument) cylinder_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params/stddev (Argument) stddev: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_prob (Argument) cylinder_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params (Argument) plane_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params/stddev (Argument) stddev: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_prob (Argument) plane_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/prob (Argument) prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params (Argument) sphere_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params/stddev (Argument) stddev: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_prob (Argument) sphere_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator (Argument) generator: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/prob (Argument) prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params (Argument) random_gen_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/composition (Argument) composition: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/factor (Argument) factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/spgnum (Argument) spgnum: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/thickness (Argument) thickness: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_prob (Argument) random_gen_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains (Argument) hard_constrains: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/a (Argument) a: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/alpha (Argument) alpha: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/b (Argument) b: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/beta (Argument) beta: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/c (Argument) c: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/chi (Argument) chi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/gamma (Argument) gamma: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/phi (Argument) phi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/psi (Argument) psi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix (Argument) tol_matrix: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/factor (Argument) factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/prototype (Argument) prototype: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/tuples (Argument) tuples: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation (Argument) mutation: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/continuous_mut_factor (Argument) continuous_mut_factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_params (Argument) permutation_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_prob (Argument) permutation_mut_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/prob (Argument) prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params (Argument) ripple_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/eta (Argument) eta: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/miu (Argument) miu: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/rho (Argument) rho: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_prob (Argument) ripple_mut_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params (Argument) strain_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params/max_count (Argument) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params/stddev (Argument) stddev: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_prob (Argument) strain_mut_prob: aesp_config[std-sp]/opt_params[std]/population (Argument) population: aesp_config[std-sp]/opt_params[std]/population/adaptive (Argument) adaptive: aesp_config[std-sp]/opt_params[std]/population/adaptive/size_change_ratio (Argument) size_change_ratio: aesp_config[std-sp]/opt_params[std]/population/pop_size (Argument) pop_size: aesp_config[std-sp]/opt_params[std]/seeds (Argument) seeds: aesp_config[std-sp]/step_configs (Argument) step_configs: aesp_config[std-sp]/step_configs/gen_struc_step (Argument) gen_struc_step: aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_failed (Argument) continue_on_failed: aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_num_success (Argument) continue_on_num_success: aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_success_ratio (Argument) continue_on_success_ratio: aesp_config[std-sp]/step_configs/gen_struc_step/executor (Argument) executor: aesp_config[std-sp]/step_configs/gen_struc_step/executor/type (Argument) type: aesp_config[std-sp]/step_configs/gen_struc_step/parallelism (Argument) parallelism: aesp_config[std-sp]/step_configs/gen_struc_step/template_config (Argument) template_config: aesp_config[std-sp]/step_configs/gen_struc_step/template_config/envs (Argument) envs: aesp_config[std-sp]/step_configs/gen_struc_step/template_config/image (Argument) image: aesp_config[std-sp]/step_configs/gen_struc_step/template_config/retry_on_transient_error (Argument) retry_on_transient_error: aesp_config[std-sp]/step_configs/gen_struc_step/template_config/timeout (Argument) timeout: aesp_config[std-sp]/step_configs/gen_struc_step/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config (Argument) template_slice_config: aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config/group_size (Argument) group_size: aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config/pool_size (Argument) pool_size: aesp_config[std-sp]/step_configs/prep_calc_step (Argument) prep_calc_step: aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_failed (Argument) continue_on_failed: aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_num_success (Argument) continue_on_num_success: aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_success_ratio (Argument) continue_on_success_ratio: aesp_config[std-sp]/step_configs/prep_calc_step/executor (Argument) executor: aesp_config[std-sp]/step_configs/prep_calc_step/executor/type (Argument) type: aesp_config[std-sp]/step_configs/prep_calc_step/parallelism (Argument) parallelism: aesp_config[std-sp]/step_configs/prep_calc_step/template_config (Argument) template_config: aesp_config[std-sp]/step_configs/prep_calc_step/template_config/envs (Argument) envs: aesp_config[std-sp]/step_configs/prep_calc_step/template_config/image (Argument) image: aesp_config[std-sp]/step_configs/prep_calc_step/template_config/retry_on_transient_error (Argument) retry_on_transient_error: aesp_config[std-sp]/step_configs/prep_calc_step/template_config/timeout (Argument) timeout: aesp_config[std-sp]/step_configs/prep_calc_step/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config (Argument) template_slice_config: aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config/group_size (Argument) group_size: aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config/pool_size (Argument) pool_size: aesp_config[std-sp]/step_configs/run_calc_step (Argument) run_calc_step: aesp_config[std-sp]/step_configs/run_calc_step/continue_on_failed (Argument) continue_on_failed: aesp_config[std-sp]/step_configs/run_calc_step/continue_on_num_success (Argument) continue_on_num_success: aesp_config[std-sp]/step_configs/run_calc_step/continue_on_success_ratio (Argument) continue_on_success_ratio: aesp_config[std-sp]/step_configs/run_calc_step/executor (Argument) executor: aesp_config[std-sp]/step_configs/run_calc_step/executor/type (Argument) type: aesp_config[std-sp]/step_configs/run_calc_step/parallelism (Argument) parallelism: aesp_config[std-sp]/step_configs/run_calc_step/template_config (Argument) template_config: aesp_config[std-sp]/step_configs/run_calc_step/template_config/envs (Argument) envs: aesp_config[std-sp]/step_configs/run_calc_step/template_config/image (Argument) image: aesp_config[std-sp]/step_configs/run_calc_step/template_config/retry_on_transient_error (Argument) retry_on_transient_error: aesp_config[std-sp]/step_configs/run_calc_step/template_config/timeout (Argument) timeout: aesp_config[std-sp]/step_configs/run_calc_step/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config (Argument) template_slice_config: aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config/group_size (Argument) group_size: aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config/pool_size (Argument) pool_size: aesp_config[std-sp]/step_configs/scheduler_step (Argument) scheduler_step: aesp_config[std-sp]/step_configs/scheduler_step/continue_on_failed (Argument) continue_on_failed: aesp_config[std-sp]/step_configs/scheduler_step/continue_on_num_success (Argument) continue_on_num_success: aesp_config[std-sp]/step_configs/scheduler_step/continue_on_success_ratio (Argument) continue_on_success_ratio: aesp_config[std-sp]/step_configs/scheduler_step/executor (Argument) executor: aesp_config[std-sp]/step_configs/scheduler_step/executor/type (Argument) type: aesp_config[std-sp]/step_configs/scheduler_step/parallelism (Argument) parallelism: aesp_config[std-sp]/step_configs/scheduler_step/template_config (Argument) template_config: aesp_config[std-sp]/step_configs/scheduler_step/template_config/envs (Argument) envs: aesp_config[std-sp]/step_configs/scheduler_step/template_config/image (Argument) image: aesp_config[std-sp]/step_configs/scheduler_step/template_config/retry_on_transient_error (Argument) retry_on_transient_error: aesp_config[std-sp]/step_configs/scheduler_step/template_config/timeout (Argument) timeout: aesp_config[std-sp]/step_configs/scheduler_step/template_config/timeout_as_transient_error (Argument) timeout_as_transient_error: aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config (Argument) template_slice_config: aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config/group_size (Argument) group_size: aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config/pool_size (Argument) pool_size: alcsp_config() (in module aesp.configs.inputs) alpha: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/alpha (Argument) analysis() (in module aesp.entrypoint.analysis) args() (aesp.calculator.abacus.FpOpAbacusInputs static method) (aesp.calculator.abacus.RunFpOpAbacus static method) (aesp.calculator.base.RunFp static method) (aesp.calculator.cp2k.Cp2kInputs static method) (aesp.calculator.cp2k.FpOpCp2kInputs static method) (aesp.calculator.cp2k.RunFpOpCp2k static method) (aesp.calculator.dpmd.DpmdInputs static method) (aesp.calculator.dpmd.RunDpmd static method) (aesp.calculator.emt.EmtInputs static method) (aesp.calculator.emt.RunEmt static method) (aesp.calculator.gaussian.GaussianInputs static method) (aesp.calculator.gaussian.RunGaussian static method) (aesp.calculator.gulp.GulpInputs static method) (aesp.calculator.gulp.RunGulp static method) (aesp.calculator.matgl.MatglInputs static method) (aesp.calculator.matgl.RunMatgl static method) (aesp.calculator.vasp.RunVasp static method) (aesp.calculator.vasp.VaspInputs static method) (aesp.structure.bulk.Bulk class method) (aesp.structure.cluster.Cluster class method) args_setup() (in module aesp.func.args_setup) atoms_to_rgb() (in module aesp.gui.atoms_info)

B

b: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/b (Argument) base_step_config() (in module aesp.configs.step) basis_set: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/basis_set (Argument)

beta: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/beta (Argument) Bulk (class in aesp.structure.bulk)

C

c: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/c (Argument) calc_dis() (aesp.operator.crossover.cylinder.CylindeCrossoverLayer static method) (aesp.operator.crossover.cylinder.CylinderCrossoverBulk static method) calc_fp_describe() (aesp.structure.base.StructBase method) (aesp.structure.bulk.Bulk method) (aesp.structure.cluster.Cluster method) calc_stage_config() (in module aesp.configs.stage) calc_stages: aesp_config[std-sp]/calc_stages (Argument) calc_stages_variant() (in module aesp.configs.stage) change_logger() (in module aesp.func.entrypoint_func) charge: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/charge (Argument) check_distance() (aesp.structure.base.StructBase method) check_run_success() (aesp.calculator.abacus.RunAbacus method) (aesp.calculator.cp2k.RunCp2k method) chi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/chi (Argument) Cluster (class in aesp.structure.cluster) command: aesp_config[std-sp]/calc_stages[dpmd]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[emt]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[fpop_abacus]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[fpop_cp2k]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[gaussian]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[gulp]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[matgl]/run_config/command (Argument) aesp_config[std-sp]/calc_stages[vasp]/run_config/command (Argument) composition: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/composition (Argument) config_check() (in module aesp.func.entrypoint_func) continue_on_failed: aesp_config[std-sp]/default_step_config/continue_on_failed (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_failed (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_failed (Argument) aesp_config[std-sp]/step_configs/run_calc_step/continue_on_failed (Argument) aesp_config[std-sp]/step_configs/scheduler_step/continue_on_failed (Argument)

continue_on_num_success: aesp_config[std-sp]/default_step_config/continue_on_num_success (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_num_success (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_num_success (Argument) aesp_config[std-sp]/step_configs/run_calc_step/continue_on_num_success (Argument) aesp_config[std-sp]/step_configs/scheduler_step/continue_on_num_success (Argument) continue_on_success_ratio: aesp_config[std-sp]/default_step_config/continue_on_success_ratio (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/continue_on_success_ratio (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/continue_on_success_ratio (Argument) aesp_config[std-sp]/step_configs/run_calc_step/continue_on_success_ratio (Argument) aesp_config[std-sp]/step_configs/scheduler_step/continue_on_success_ratio (Argument) continuous_mut_factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/continuous_mut_factor (Argument) continuous_opt_num: aesp_config[std-sp]/opt_params[std]/cvg_criterion/continuous_opt_num (Argument) count_looks_like() (in module aesp.func.population) Cp2kInputs (class in aesp.calculator.cp2k) create_symlinks() (in module aesp.utils.tool) Crossover (class in aesp.operator.crossover.base) crossover() (aesp.operator.crossover.base.Crossover method) crossover: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover (Argument) crossover_config() (aesp.structure.bulk.Bulk class method) (aesp.structure.cluster.Cluster class method) csp_analysis() (in module aesp.entrypoint.analysis) csp_base_config() (in module aesp.configs.inputs) cvg_criterion: aesp_config[std-sp]/opt_params[std]/cvg_criterion (Argument) cvg_criterion_confg() (in module aesp.configs.opt_params) CylindeCrossoverLayer (class in aesp.operator.crossover.cylinder) cylinder_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params (Argument) cylinder_cross_params_config() (aesp.structure.base.StructBase static method) cylinder_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_prob (Argument) CylinderCrossoverBulk (class in aesp.operator.crossover.cylinder) CylinderCrossoverCluster (class in aesp.operator.crossover.cylinder)

D

DataConnection (class in aesp.func.database) deepks_descriptor: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/deepks_descriptor (Argument) deepks_model: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/deepks_model (Argument) default_step_config: aesp_config[std-sp]/default_step_config (Argument) dflow_conf_args() (in module aesp.configs.dflow) dflow_config (Argument) dflow_config: dflow_config() (in module aesp.configs.dflow) dflow_config: dflow_config (Argument) dflow_config_lower() (in module aesp.configs.dflow) dflow_s3_config (Argument) dflow_s3_config: dflow_s3_config() (in module aesp.configs.dflow)

dflow_s3_config: dflow_s3_config (Argument) dflow_s3_config_lower() (in module aesp.configs.dflow) dispatcher_args() (in module aesp.configs.step_base) distribution_config() (aesp.structure.base.StructBase static method) download() (in module aesp.entrypoint.download) dp_dist_train_args1() (in module aesp.configs.stage) dp_train_args1() (in module aesp.configs.stage) dp_train_csp() (in module aesp.entrypoint.analysis) dpcsp_stages_config() (in module aesp.configs.stage) dpcsp_step_config() (in module aesp.configs.step) DpmdInputs (class in aesp.calculator.dpmd) DPScheduler (class in aesp.func.scheduler) draw_con_mut_factor() (in module aesp.utils.plotly_graph) draw_diversity() (in module aesp.utils.plotly_graph) draw_ea() (in module aesp.utils.plotly_graph) draw_prob() (in module aesp.utils.plotly_graph) draw_size() (in module aesp.utils.plotly_graph)

E

element_mass: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/element_mass (Argument) EmtInputs (class in aesp.calculator.emt) envs: aesp_config[std-sp]/default_step_config/template_config/envs (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config/envs (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config/envs (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config/envs (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config/envs (Argument) eta: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/eta (Argument) execute() (aesp.calculator.abacus.PrepFpOpAbacus method) (aesp.calculator.abacus.RunFpOpAbacus method) (aesp.calculator.base.PrepFp method) (aesp.calculator.base.RunFp method) (aesp.calculator.cp2k.PrepFpOpCp2k method) (aesp.calculator.cp2k.RunFpOpCp2k method)

executor: aesp_config[std-sp]/default_step_config/executor (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/executor (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/executor (Argument) aesp_config[std-sp]/step_configs/run_calc_step/executor (Argument) aesp_config[std-sp]/step_configs/scheduler_step/executor (Argument) expand_idx() (in module aesp.utils.tool)

F

f_max: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/f_max (Argument) aesp_config[std-sp]/calc_stages[emt]/inputs_config/f_max (Argument) aesp_config[std-sp]/calc_stages[matgl]/inputs_config/f_max (Argument) factor: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[adjustment]/factor (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/factor (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/factor (Argument)

format_ranges() (in module aesp.utils.tool) FpOpAbacusInputs (class in aesp.calculator.abacus) FpOpCp2kInputs (class in aesp.calculator.cp2k) fragment_guesses: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/fragment_guesses (Argument) from_atoms() (aesp.structure.base.StructBase method) from_file() (aesp.calculator.gulp.GulpInputs method)

G

g_converged (aesp.func.scheduler.STScheduler property) gamma: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/gamma (Argument) GaussianInputs (class in aesp.calculator.gaussian) gen_by_crossover() (aesp.structure.base.StructBase method) (aesp.structure.cluster.Cluster method) gen_by_generator() (aesp.structure.base.StructBase method) (aesp.structure.cluster.Cluster method) gen_by_mutation() (aesp.structure.base.StructBase method) (aesp.structure.cluster.Cluster method) gen_by_seeds() (aesp.structure.base.StructBase method) (aesp.structure.cluster.Cluster method) gen_continuous_mutation() (aesp.structure.base.StructBase method) gen_ea() (aesp.structure.base.StructBase method) gen_size: aesp_config[std-sp]/opt_params[std]/generation/gen_size (Argument) gen_struc_step: aesp_config[std-sp]/step_configs/gen_struc_step (Argument) generation: aesp_config[std-sp]/opt_params[std]/generation (Argument) generation_adaptive_config() (in module aesp.configs.opt_params) generation_config() (in module aesp.configs.opt_params) generator: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator (Argument) generator_config() (aesp.structure.bulk.Bulk class method) (aesp.structure.cluster.Cluster class method) get_atoms() (aesp.func.database.DataConnection method) get_candidates() (aesp.func.database.DataConnection method) (aesp.func.population.Population method) get_deepks_descriptor() (aesp.calculator.abacus.AbacusInputs method) get_deepks_model() (aesp.calculator.abacus.AbacusInputs method) get_diversity() (aesp.func.database.DataConnection method) (aesp.func.population.Population method) get_energy_base_operator() (aesp.func.database.DataConnection method) get_fp_similarity() (aesp.structure.base.StructBase method) get_input() (aesp.calculator.abacus.AbacusInputs method) get_input_sign() (aesp.calculator.abacus.PrepFpOpAbacus class method) (aesp.calculator.abacus.RunFpOpAbacus class method) (aesp.calculator.base.PrepFp class method) (aesp.calculator.base.RunFp class method) (aesp.calculator.cp2k.PrepFpOpCp2k class method) (aesp.calculator.cp2k.RunFpOpCp2k class method)

get_kpoints() (in module aesp.utils.tool) get_last_step() (in module aesp.func.entrypoint_func) get_mass() (aesp.calculator.abacus.AbacusInputs method) get_max_continuous_opt_num() (aesp.func.database.DataConnection method) get_max_generation() (aesp.func.database.DataConnection method) get_max_stage() (aesp.func.database.DataConnection method) get_new_candidate() (aesp.operator.crossover.base.Crossover method) (aesp.operator.mutation.base.Mutation method) get_next_id() (aesp.func.database.DataConnection method) get_next_s_id() (aesp.func.database.DataConnection method) get_number_of_candidates() (aesp.func.database.DataConnection method) get_orb() (aesp.calculator.abacus.AbacusInputs method) get_output_sign() (aesp.calculator.abacus.PrepFpOpAbacus class method) (aesp.calculator.abacus.RunFpOpAbacus class method) (aesp.calculator.base.PrepFp class method) (aesp.calculator.base.RunFp class method) (aesp.calculator.cp2k.PrepFpOpCp2k class method) (aesp.calculator.cp2k.RunFpOpCp2k class method) get_param() (aesp.func.database.DataConnection method) get_participation_in_pairing() (aesp.func.database.DataConnection method) get_pp() (aesp.calculator.abacus.AbacusInputs method) get_pporbdpks_from_stru() (in module aesp.calculator.abacus) get_raw_score() (in module aesp.func.population) get_run_type() (in module aesp.calculator.cp2k) get_spg_info() (aesp.structure.base.StructBase method) (aesp.structure.cluster.Cluster method) get_step_dict() (in module aesp.func.entrypoint_func) get_step_list() (in module aesp.func.entrypoint_func) get_suffix_calculation() (in module aesp.calculator.abacus) global_config_workflow() (in module aesp.func.entrypoint_func) group_size: aesp_config[std-sp]/default_step_config/template_slice_config/group_size (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config/group_size (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config/group_size (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config/group_size (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config/group_size (Argument) GulpInputs (class in aesp.calculator.gulp)

H

hard_constrains: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains (Argument)

hard_constrains_config() (aesp.structure.bulk.Bulk class method) (aesp.structure.cluster.Cluster class method)

I

image: aesp_config[std-sp]/default_step_config/template_config/image (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config/image (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config/image (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config/image (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config/image (Argument) incar: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/incar (Argument) incar_from_file() (aesp.calculator.dpmd.DpmdInputs method) (aesp.calculator.emt.EmtInputs method) (aesp.calculator.matgl.MatglInputs method) (aesp.calculator.vasp.VaspInputs method) incar_template (aesp.calculator.dpmd.DpmdInputs property) (aesp.calculator.emt.EmtInputs property) (aesp.calculator.matgl.MatglInputs property) (aesp.calculator.vasp.VaspInputs property) init_executor() (in module aesp.configs.step_base) (in module aesp.utils.dpgen2) inp_file: aesp_config[std-sp]/calc_stages[fpop_cp2k]/inputs_config/inp_file (Argument) inp_file_from_file() (aesp.calculator.cp2k.Cp2kInputs method) inp_template (aesp.calculator.cp2k.Cp2kInputs property) input_config() (in module aesp.configs.inputs)

input_file: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/input_file (Argument) input_files() (aesp.calculator.abacus.RunAbacus method) (aesp.calculator.base.RunFp method) (aesp.calculator.cp2k.RunCp2k method) (aesp.calculator.dpmd.RunDpmd method) (aesp.calculator.emt.RunEmt method) (aesp.calculator.gaussian.RunGaussian method) (aesp.calculator.gulp.RunGulp method) (aesp.calculator.matgl.RunMatgl method) (aesp.calculator.vasp.RunVasp method) input_varint() (in module aesp.configs.inputs) inputs_config: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[emt]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[fpop_cp2k]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[gaussian]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[gulp]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[matgl]/inputs_config (Argument) aesp_config[std-sp]/calc_stages[vasp]/inputs_config (Argument) is_duplicate() (aesp.func.database.DataConnection method) is_within_bounds() (aesp.structure.base.StructBase method)

K

keywords: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/keywords (Argument) keywords_high_multiplicity: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/keywords_high_multiplicity (Argument) kgamma: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/kgamma (Argument)

kpt_file: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/kpt_file (Argument) kspacing: aesp_config[std-sp]/calc_stages[vasp]/inputs_config/kspacing (Argument) kw_file: aesp_config[std-sp]/calc_stages[gulp]/inputs_config/kw_file (Argument)

L

log: aesp_config[std-sp]/calc_stages[dpmd]/run_config/log (Argument) aesp_config[std-sp]/calc_stages[emt]/run_config/log (Argument) aesp_config[std-sp]/calc_stages[gulp]/run_config/log (Argument) aesp_config[std-sp]/calc_stages[matgl]/run_config/log (Argument) aesp_config[std-sp]/calc_stages[vasp]/run_config/log (Argument)

looks_like() (aesp.structure.base.StructBase method)

M

main() (in module aesp.entrypoint.main) make_kpoints() (aesp.calculator.vasp.VaspInputs method) make_kspacing_kpoints() (in module aesp.calculator.vasp) make_potcar() (aesp.calculator.vasp.VaspInputs method) MatglInputs (class in aesp.calculator.matgl) max_count: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/max_count (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params/max_count (Argument) max_gen_num: aesp_config[std-sp]/opt_params[std]/cvg_criterion/max_gen_num (Argument) miu: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/miu (Argument) model: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/model (Argument) aesp_config[std-sp]/calc_stages[matgl]/inputs_config/model (Argument) module aesp aesp.calculator aesp.calculator.abacus aesp.calculator.base aesp.calculator.cp2k aesp.calculator.dpmd aesp.calculator.emt aesp.calculator.gaussian aesp.calculator.gulp aesp.calculator.matgl aesp.calculator.vasp aesp.configs aesp.configs.dflow aesp.configs.inputs aesp.configs.opt_params aesp.configs.stage aesp.configs.step aesp.configs.step_base aesp.constant aesp.entrypoint aesp.entrypoint.analysis aesp.entrypoint.download aesp.entrypoint.main aesp.entrypoint.resubmit aesp.entrypoint.status aesp.entrypoint.submit aesp.entrypoint.watch aesp.func aesp.func.args_setup aesp.func.database aesp.func.entrypoint_func aesp.func.population aesp.func.scheduler aesp.gui aesp.gui.atoms_info aesp.operator aesp.operator.base aesp.operator.crossover aesp.operator.crossover.base aesp.operator.crossover.cylinder aesp.operator.crossover.plane aesp.operator.crossover.sphere aesp.operator.mutation aesp.operator.mutation.base aesp.operator.mutation.permutation aesp.operator.mutation.ripple aesp.operator.mutation.strain aesp.structure aesp.structure.base aesp.structure.bulk aesp.structure.cluster aesp.structure.layer aesp.utils aesp.utils.deepmd aesp.utils.dpgen2 aesp.utils.plotly_graph aesp.utils.run_command aesp.utils.tool aesp.workflow

multiplicity: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/multiplicity (Argument) mutate() (aesp.operator.mutation.permutation.PermutationMutation method) (aesp.operator.mutation.ripple.RippleMutationBulk method) (aesp.operator.mutation.ripple.RippleMutationCluster method) (aesp.operator.mutation.ripple.RippleMutationLayer method) (aesp.operator.mutation.strain.StrainMutationBulk method) (aesp.operator.mutation.strain.StrainMutationLayer method) Mutation (class in aesp.operator.mutation.base) mutation: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation (Argument) mutation_config() (aesp.structure.bulk.Bulk class method) (aesp.structure.cluster.Cluster class method)

N

next_generation() (aesp.func.scheduler.STScheduler method) next_stage() (aesp.func.scheduler.DPScheduler method) (aesp.func.scheduler.STScheduler method) normalize() (in module aesp.func.entrypoint_func) normalize_config() (aesp.calculator.base.RunFp class method) (aesp.calculator.dpmd.DpmdInputs static method) (aesp.calculator.emt.EmtInputs static method) (aesp.calculator.gulp.GulpInputs static method) (aesp.calculator.matgl.MatglInputs static method) (aesp.calculator.vasp.VaspInputs static method)

normalize_step_config() (in module aesp.configs.step_base) nproc: aesp_config[std-sp]/calc_stages[gaussian]/inputs_config/nproc (Argument)

O

operator: aesp_config[std-sp]/opt_params[std]/operator (Argument) operator_adaptive_variant() (aesp.structure.base.StructBase class method) operator_variant() (in module aesp.configs.opt_params) OperatorBase (class in aesp.operator.base) opt_params: aesp_config[std-sp]/opt_params (Argument) opt_params_variant() (in module aesp.configs.opt_params) optional_input_files() (aesp.calculator.base.RunFp method) (aesp.calculator.dpmd.RunDpmd method) (aesp.calculator.emt.RunEmt method) (aesp.calculator.gaussian.RunGaussian method) (aesp.calculator.gulp.RunGulp method) (aesp.calculator.matgl.RunMatgl method) (aesp.calculator.vasp.RunVasp method)

orb_files: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/orb_files (Argument) out: aesp_config[std-sp]/calc_stages[dpmd]/run_config/out (Argument) aesp_config[std-sp]/calc_stages[emt]/run_config/out (Argument) aesp_config[std-sp]/calc_stages[gaussian]/run_config/out (Argument) aesp_config[std-sp]/calc_stages[gulp]/run_config/out (Argument) aesp_config[std-sp]/calc_stages[matgl]/run_config/out (Argument) aesp_config[std-sp]/calc_stages[vasp]/run_config/out (Argument)

P

parallelism (Argument) parallelism: parallelism: aesp_config[std-sp]/default_step_config/parallelism (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/parallelism (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/parallelism (Argument) aesp_config[std-sp]/step_configs/run_calc_step/parallelism (Argument) aesp_config[std-sp]/step_configs/scheduler_step/parallelism (Argument) parallelism (Argument) parse_args() (in module aesp.entrypoint.main) permutation_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_params (Argument) permutation_mut_params_config() (aesp.structure.base.StructBase static method) permutation_mut_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/permutation_mut_prob (Argument) PermutationMutation (class in aesp.operator.mutation.permutation) phi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/phi (Argument) plane_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params (Argument) plane_cross_params_cofig() (aesp.structure.base.StructBase static method) plane_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_prob (Argument) PlaneCrossoverBulk (class in aesp.operator.crossover.plane) PlaneCrossoverCluster (class in aesp.operator.crossover.plane) PlaneCrossoverLayer (class in aesp.operator.crossover.plane) pool_size: aesp_config[std-sp]/default_step_config/template_slice_config/pool_size (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config/pool_size (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config/pool_size (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config/pool_size (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config/pool_size (Argument) pop_size: aesp_config[std-sp]/opt_params[std]/population/pop_size (Argument) Population (class in aesp.func.population) population: aesp_config[std-sp]/opt_params[std]/population (Argument) population_adaptive_config() (in module aesp.configs.opt_params) population_config() (in module aesp.configs.opt_params) potcars (aesp.calculator.vasp.VaspInputs property) potcars_from_file() (aesp.calculator.vasp.VaspInputs method) pp_file: aesp_config[std-sp]/calc_stages[gulp]/inputs_config/pp_file (Argument) pp_files: aesp_config[std-sp]/calc_stages[fpop_abacus]/inputs_config/pp_files (Argument) aesp_config[std-sp]/calc_stages[vasp]/inputs_config/pp_files (Argument)

prep_calc_step: aesp_config[std-sp]/step_configs/prep_calc_step (Argument) prep_task() (aesp.calculator.abacus.PrepAbacus method) (aesp.calculator.base.PrepFp method) (aesp.calculator.cp2k.PrepCp2k method) (aesp.calculator.dpmd.PrepDpmd method) (aesp.calculator.emt.PrepEmt method) (aesp.calculator.gaussian.PrepGaussian method) (aesp.calculator.gulp.PrepGulp method) (aesp.calculator.matgl.PrepMatgl method) (aesp.calculator.vasp.PrepVasp method) PrepAbacus (class in aesp.calculator.abacus) PrepCp2k (class in aesp.calculator.cp2k) PrepDpmd (class in aesp.calculator.dpmd) PrepEmt (class in aesp.calculator.emt) PrepFp (class in aesp.calculator.base) PrepFpOpAbacus (class in aesp.calculator.abacus) PrepFpOpCp2k (class in aesp.calculator.cp2k) PrepGaussian (class in aesp.calculator.gaussian) PrepGulp (class in aesp.calculator.gulp) PrepMatgl (class in aesp.calculator.matgl) PrepVasp (class in aesp.calculator.vasp) print_citation() (in module aesp.func.entrypoint_func) print_in_box() (in module aesp.utils.tool) print_logo() (in module aesp.func.entrypoint_func) prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/prob (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/prob (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/prob (Argument) process_data() (aesp.calculator.gulp.RunGulp static method) (aesp.calculator.matgl.RunMatgl static method) process_generation() (in module aesp.entrypoint.analysis) prototype: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/prototype (Argument) psi: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/psi (Argument) pstress: aesp_config[std-sp]/calc_stages[dpmd]/pstress (Argument) aesp_config[std-sp]/calc_stages[emt]/pstress (Argument) aesp_config[std-sp]/calc_stages[fpop_abacus]/pstress (Argument) aesp_config[std-sp]/calc_stages[fpop_cp2k]/pstress (Argument) aesp_config[std-sp]/calc_stages[gaussian]/pstress (Argument) aesp_config[std-sp]/calc_stages[gulp]/pstress (Argument) aesp_config[std-sp]/calc_stages[matgl]/pstress (Argument) aesp_config[std-sp]/calc_stages[vasp]/pstress (Argument)

R

random_gen_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params (Argument) random_gen_params_config() (aesp.structure.bulk.Bulk static method) (aesp.structure.cluster.Cluster static method) random_gen_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_prob (Argument) random_move() (aesp.structure.bulk.Bulk method) random_rotation() (aesp.structure.bulk.Bulk method) (aesp.structure.cluster.Cluster method) read_inputf() (aesp.calculator.abacus.AbacusInputs static method) relax_cell: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/relax_cell (Argument) aesp_config[std-sp]/calc_stages[emt]/inputs_config/relax_cell (Argument) aesp_config[std-sp]/calc_stages[matgl]/inputs_config/relax_cell (Argument) reset_positions() (aesp.structure.cluster.Cluster method) resubmit_csp() (in module aesp.entrypoint.resubmit) retry_on_transient_error: aesp_config[std-sp]/default_step_config/template_config/retry_on_transient_error (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config/retry_on_transient_error (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config/retry_on_transient_error (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config/retry_on_transient_error (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config/retry_on_transient_error (Argument) rho: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params/rho (Argument) ripple_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_params (Argument) ripple_mut_params_config() (aesp.structure.base.StructBase static method) ripple_mut_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/ripple_mut_prob (Argument) RippleMutationBulk (class in aesp.operator.mutation.ripple) RippleMutationCluster (class in aesp.operator.mutation.ripple) RippleMutationLayer (class in aesp.operator.mutation.ripple)

run_calc_step: aesp_config[std-sp]/step_configs/run_calc_step (Argument) run_command() (in module aesp.calculator.base) (in module aesp.utils.run_command) run_config: aesp_config[std-sp]/calc_stages[dpmd]/run_config (Argument) aesp_config[std-sp]/calc_stages[emt]/run_config (Argument) aesp_config[std-sp]/calc_stages[fpop_abacus]/run_config (Argument) aesp_config[std-sp]/calc_stages[fpop_cp2k]/run_config (Argument) aesp_config[std-sp]/calc_stages[gaussian]/run_config (Argument) aesp_config[std-sp]/calc_stages[gulp]/run_config (Argument) aesp_config[std-sp]/calc_stages[matgl]/run_config (Argument) aesp_config[std-sp]/calc_stages[vasp]/run_config (Argument) run_task() (aesp.calculator.abacus.RunAbacus method) (aesp.calculator.base.RunFp method) (aesp.calculator.cp2k.RunCp2k method) (aesp.calculator.dpmd.RunDpmd method) (aesp.calculator.emt.RunEmt method) (aesp.calculator.gaussian.RunGaussian method) (aesp.calculator.gulp.RunGulp method) (aesp.calculator.matgl.RunMatgl method) (aesp.calculator.vasp.RunVasp method) RunAbacus (class in aesp.calculator.abacus) RunCp2k (class in aesp.calculator.cp2k) RunDpmd (class in aesp.calculator.dpmd) RunEmt (class in aesp.calculator.emt) RunFp (class in aesp.calculator.base) RunFpOpAbacus (class in aesp.calculator.abacus) RunFpOpCp2k (class in aesp.calculator.cp2k) RunGaussian (class in aesp.calculator.gaussian) RunGulp (class in aesp.calculator.gulp) RunMatgl (class in aesp.calculator.matgl) RunVasp (class in aesp.calculator.vasp)

S

s_converged (aesp.func.scheduler.DPScheduler property) (aesp.func.scheduler.STScheduler property) scheduler_step: aesp_config[std-sp]/step_configs/scheduler_step (Argument) seeds: aesp_config[std-sp]/opt_params[std]/seeds (Argument) set_deepks_descriptor() (aesp.calculator.abacus.AbacusInputs method) set_deepks_model() (aesp.calculator.abacus.AbacusInputs method) set_directory() (in module aesp.utils.dpgen2) set_ea_params() (aesp.structure.base.StructBase method) (aesp.structure.bulk.Bulk method) (aesp.structure.cluster.Cluster method) set_input() (aesp.calculator.abacus.AbacusInputs method) set_mass() (aesp.calculator.abacus.AbacusInputs method) set_orb() (aesp.calculator.abacus.AbacusInputs method) set_pp() (aesp.calculator.abacus.AbacusInputs method) show_atoms() (in module aesp.gui.atoms_info) show_atoms_info() (in module aesp.gui.atoms_info) size_change_ratio: aesp_config[std-sp]/opt_params[std]/generation/adaptive/size_change_ratio (Argument) aesp_config[std-sp]/opt_params[std]/population/adaptive/size_change_ratio (Argument) spgnum: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/spgnum (Argument) sphere_cross_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params (Argument) sphere_cross_params_cofig() (aesp.structure.base.StructBase static method) sphere_cross_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_prob (Argument) SphereCrossoverBulk (class in aesp.operator.crossover.sphere)

SphereCrossoverCluster (class in aesp.operator.crossover.sphere) split_list() (in module aesp.entrypoint.resubmit) stage_stop_cond_config() (in module aesp.configs.stage) standardize_cell() (aesp.structure.base.StructBase method) status() (in module aesp.entrypoint.status) stcsp_step_config() (in module aesp.configs.step) std_config() (in module aesp.configs.opt_params) stdcsp_config() (in module aesp.configs.inputs) stddev: aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/cylinder_cross_params/stddev (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/plane_cross_params/stddev (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/crossover/sphere_cross_params/stddev (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params/stddev (Argument) step_conf_args() (in module aesp.configs.step_base) step_configs: aesp_config[std-sp]/step_configs (Argument) step_max: aesp_config[std-sp]/calc_stages[dpmd]/inputs_config/step_max (Argument) aesp_config[std-sp]/calc_stages[emt]/inputs_config/step_max (Argument) aesp_config[std-sp]/calc_stages[matgl]/inputs_config/step_max (Argument) strain_mut_params: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_params (Argument) strain_mut_params_config() (aesp.structure.base.StructBase static method) strain_mut_prob: aesp_config[std-sp]/opt_params[std]/operator[bulk]/mutation/strain_mut_prob (Argument) StrainMutationBulk (class in aesp.operator.mutation.strain) StrainMutationLayer (class in aesp.operator.mutation.strain) StructBase (class in aesp.structure.base) STScheduler (class in aesp.func.scheduler) submit_csp() (in module aesp.entrypoint.submit)

T

task_max: aesp_config[std-sp]/calc_stages[dpmd]/task_max (Argument) aesp_config[std-sp]/calc_stages[emt]/task_max (Argument) aesp_config[std-sp]/calc_stages[fpop_abacus]/task_max (Argument) aesp_config[std-sp]/calc_stages[fpop_cp2k]/task_max (Argument) aesp_config[std-sp]/calc_stages[gaussian]/task_max (Argument) aesp_config[std-sp]/calc_stages[gulp]/task_max (Argument) aesp_config[std-sp]/calc_stages[matgl]/task_max (Argument) aesp_config[std-sp]/calc_stages[vasp]/task_max (Argument) template_conf_args() (in module aesp.configs.step_base) template_config: aesp_config[std-sp]/default_step_config/template_config (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config (Argument) template_slice_conf_args() (in module aesp.configs.step_base) template_slice_config: aesp_config[std-sp]/default_step_config/template_slice_config (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_slice_config (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_slice_config (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_slice_config (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_slice_config (Argument) thickness: aesp_config[std-sp]/opt_params[std]/operator[bulk]/generator/random_gen_params/thickness (Argument) timeout: aesp_config[std-sp]/default_step_config/template_config/timeout (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config/timeout (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config/timeout (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config/timeout (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config/timeout (Argument)

timeout_as_transient_error: aesp_config[std-sp]/default_step_config/template_config/timeout_as_transient_error (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/template_config/timeout_as_transient_error (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/template_config/timeout_as_transient_error (Argument) aesp_config[std-sp]/step_configs/run_calc_step/template_config/timeout_as_transient_error (Argument) aesp_config[std-sp]/step_configs/scheduler_step/template_config/timeout_as_transient_error (Argument) tol_matrix: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix (Argument) tol_matrix_config() (aesp.structure.base.StructBase static method) tuples: aesp_config[std-sp]/opt_params[std]/operator[bulk]/hard_constrains/tol_matrix/tuples (Argument) type: aesp_config/type (Argument) aesp_config[std-sp]/calc_stages/type (Argument) aesp_config[std-sp]/default_step_config/executor/type (Argument) aesp_config[std-sp]/opt_params/type (Argument) aesp_config[std-sp]/opt_params[std]/operator/type (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive/type (Argument) aesp_config[std-sp]/step_configs/gen_struc_step/executor/type (Argument) aesp_config[std-sp]/step_configs/prep_calc_step/executor/type (Argument) aesp_config[std-sp]/step_configs/run_calc_step/executor/type (Argument) aesp_config[std-sp]/step_configs/scheduler_step/executor/type (Argument)

U

update_finished_steps() (in module aesp.entrypoint.watch) update_population() (aesp.func.database.DataConnection method) update_species() (aesp.operator.base.OperatorBase static method)

update_species_order() (aesp.structure.base.StructBase method) use_recent_gen: aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[adjustment]/use_recent_gen (Argument) aesp_config[std-sp]/opt_params[std]/operator[bulk]/adaptive[distribution]/use_recent_gen (Argument)

V

variant_executor() (in module aesp.configs.step_base)

variant_train1() (in module aesp.configs.stage) VaspInputs (class in aesp.calculator.vasp)

W

watch() (in module aesp.entrypoint.watch) workflow_config_from_dict() (in module aesp.configs.dflow) workflow_dpcsp() (in module aesp.entrypoint.submit) workflow_stcsp() (in module aesp.entrypoint.submit)

write_deepks() (aesp.calculator.abacus.AbacusInputs method) write_input() (aesp.calculator.abacus.AbacusInputs method) (in module aesp.func.entrypoint_func) write_kpt() (aesp.calculator.abacus.AbacusInputs method) write_pporb() (aesp.calculator.abacus.AbacusInputs method)