Index

A

ABACUS (class in dpgen.auto_test.ABACUS) add_sub_system() (dpgen.tools.auto_gen_param.System method) analysis() (in module dpgen.generator.lib.run_calypso) api_version: init_bulk_mdata/api_version (Argument) init_reaction_mdata/api_version (Argument) init_surf_mdata/api_version (Argument) run_mdata/api_version (Argument) simplify_mdata/api_version (Argument) append_script: init_bulk_mdata/fp/resources/append_script (Argument) init_reaction_mdata/build/resources/append_script (Argument) init_reaction_mdata/fp/resources/append_script (Argument) init_reaction_mdata/reaxff/resources/append_script (Argument) init_surf_mdata/fp/resources/append_script (Argument) run_mdata/fp/resources/append_script (Argument) run_mdata/model_devi/resources/append_script (Argument) run_mdata/train/resources/append_script (Argument) simplify_mdata/fp/resources/append_script (Argument) simplify_mdata/model_devi/resources/append_script (Argument) simplify_mdata/train/resources/append_script (Argument)

apply_type_map() (in module dpgen.auto_test.lib.lammps) as_dict() (dpgen.database.entry.Entry method) (dpgen.database.vasp.DPPotcar method) (dpgen.database.vasp.VaspInput method) ascii_hist() (in module dpgen.tools.stat_sys) ase2lammpsdata() (in module dpgen.data.tools.io_lammps) atom_masses: init_bulk_jdata[ABACUS]/atom_masses (Argument) auto_gen_param() (in module dpgen.tools.auto_gen_param)

B

backward_files (dpgen.auto_test.Task.Task property) backward_files() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.VASP.VASP method) basic_args() (in module dpgen.generator.arginfo) basis_set: run_jdata[fp_style=gaussian]/fp_params/basis_set (Argument) simplify_jdata[gaussian]/fp_params/basis_set (Argument) batch_type: init_bulk_mdata/fp/machine/batch_type (Argument) init_bulk_mdata/fp/resources/batch_type (Argument) init_reaction_mdata/build/machine/batch_type (Argument) init_reaction_mdata/build/resources/batch_type (Argument) init_reaction_mdata/fp/machine/batch_type (Argument) init_reaction_mdata/fp/resources/batch_type (Argument) init_reaction_mdata/reaxff/machine/batch_type (Argument) init_reaction_mdata/reaxff/resources/batch_type (Argument) init_surf_mdata/fp/machine/batch_type (Argument) init_surf_mdata/fp/resources/batch_type (Argument) run_mdata/fp/machine/batch_type (Argument) run_mdata/fp/resources/batch_type (Argument) run_mdata/model_devi/machine/batch_type (Argument) run_mdata/model_devi/resources/batch_type (Argument) run_mdata/train/machine/batch_type (Argument) run_mdata/train/resources/batch_type (Argument) simplify_mdata/fp/machine/batch_type (Argument) simplify_mdata/fp/resources/batch_type (Argument) simplify_mdata/model_devi/machine/batch_type (Argument) simplify_mdata/model_devi/resources/batch_type (Argument) simplify_mdata/train/machine/batch_type (Argument) simplify_mdata/train/resources/batch_type (Argument)

bcc() (in module dpgen.auto_test.lib.crys) birch() (in module dpgen.auto_test.lib.mfp_eosfit) BM4() (in module dpgen.auto_test.lib.mfp_eosfit) BM5() (in module dpgen.auto_test.lib.mfp_eosfit) box2lmpbox() (in module dpgen.auto_test.lib.lmp) box_center() (in module dpgen.util) build: init_reaction_mdata/build (Argument)

C

calc_props_BM4() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_LOG4() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_mBM4() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_mBM4poly() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_mBM5poly() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_morse() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_morse_6p() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_SJX_5p() (in module dpgen.auto_test.lib.mfp_eosfit) calc_props_vinet() (in module dpgen.auto_test.lib.mfp_eosfit) calc_v0_mBM4poly() (in module dpgen.auto_test.lib.mfp_eosfit) calc_v0_mBM5poly() (in module dpgen.auto_test.lib.mfp_eosfit) car2dir() (in module dpgen.data.tools.io_lammps) cell_type: init_bulk_jdata/cell_type (Argument) init_surf_jdata/cell_type (Argument) centralize_slab() (dpgen.auto_test.Gamma.Gamma static method) charge: run_jdata[fp_style=gaussian]/fp_params/charge (Argument) simplify_jdata[gaussian]/fp_params/charge (Argument) check_apikey() (in module dpgen.auto_test.mpdb) check_bad_box() (in module dpgen.generator.run) check_cluster() (in module dpgen.generator.run) check_finished() (in module dpgen.auto_test.lib.abacus) (in module dpgen.auto_test.lib.lammps) (in module dpgen.auto_test.lib.vasp) check_finished_new() (in module dpgen.auto_test.lib.lammps) check_stru_fixed() (in module dpgen.auto_test.lib.abacus) class_cell_type() (in module dpgen.data.gen) (in module dpgen.data.surf) clean_asynchronously: init_bulk_mdata/fp/machine/clean_asynchronously (Argument) init_reaction_mdata/build/machine/clean_asynchronously (Argument) init_reaction_mdata/fp/machine/clean_asynchronously (Argument) init_reaction_mdata/reaxff/machine/clean_asynchronously (Argument) init_surf_mdata/fp/machine/clean_asynchronously (Argument) run_mdata/fp/machine/clean_asynchronously (Argument) run_mdata/model_devi/machine/clean_asynchronously (Argument) run_mdata/train/machine/clean_asynchronously (Argument) simplify_mdata/fp/machine/clean_asynchronously (Argument) simplify_mdata/model_devi/machine/clean_asynchronously (Argument) simplify_mdata/train/machine/clean_asynchronously (Argument) cluster_cutoff: run_jdata[fp_style=gaussian]/cluster_cutoff (Argument) run_jdata[fp_style=siesta]/cluster_cutoff (Argument) simplify_jdata[gaussian]/cluster_cutoff (Argument) cluster_cutoff_hard: run_jdata[fp_style=gaussian]/cluster_cutoff_hard (Argument) simplify_jdata[gaussian]/cluster_cutoff_hard (Argument) cluster_minify: run_jdata[fp_style=gaussian]/cluster_minify (Argument) simplify_jdata[gaussian]/cluster_minify (Argument) cmd_append_log() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) coll_abacus_md() (in module dpgen.data.gen) coll_ndata: init_bulk_jdata/coll_ndata (Argument) init_surf_jdata/coll_ndata (Argument) coll_vasp_md() (in module dpgen.data.gen) collect_data() (in module dpgen.collect.collect) (in module dpgen.tools.collect_data) collect_task() (in module dpgen.auto_test.lib.util) command: init_bulk_mdata/fp/command (Argument) init_reaction_mdata/build/command (Argument) init_reaction_mdata/fp/command (Argument) init_reaction_mdata/reaxff/command (Argument) init_surf_mdata/fp/command (Argument) run_mdata/fp/command (Argument) run_mdata/model_devi/command (Argument) run_mdata/train/command (Argument) simplify_mdata/fp/command (Argument) simplify_mdata/model_devi/command (Argument) simplify_mdata/train/command (Argument) compute() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.Property.Property method) (dpgen.auto_test.Task.Task method) (dpgen.auto_test.VASP.VASP method) context_type: init_bulk_mdata/fp/machine/context_type (Argument) init_reaction_mdata/build/machine/context_type (Argument) init_reaction_mdata/fp/machine/context_type (Argument) init_reaction_mdata/reaxff/machine/context_type (Argument) init_surf_mdata/fp/machine/context_type (Argument) run_mdata/fp/machine/context_type (Argument) run_mdata/model_devi/machine/context_type (Argument) run_mdata/train/machine/context_type (Argument) simplify_mdata/fp/machine/context_type (Argument) simplify_mdata/model_devi/machine/context_type (Argument) simplify_mdata/train/machine/context_type (Argument) control: init_reaction_jdata/reaxff/control (Argument)

convert_cell() (in module dpgen.data.tools.io_lammps) convert_data() (in module dpgen.data.reaction) convert_forces() (in module dpgen.data.tools.io_lammps) convert_mdata() (in module dpgen.remote.decide_machine) convert_positions() (in module dpgen.data.tools.io_lammps) convert_stress() (in module dpgen.data.tools.io_lammps) convert_training_data_to_hdf5() (in module dpgen.util) copy_file_list() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) copy_model() (in module dpgen.generator.run) copy_pp_files() (in module dpgen.tools.relabel) cpu_per_node: init_bulk_mdata/fp/resources/cpu_per_node (Argument) init_reaction_mdata/build/resources/cpu_per_node (Argument) init_reaction_mdata/fp/resources/cpu_per_node (Argument) init_reaction_mdata/reaxff/resources/cpu_per_node (Argument) init_surf_mdata/fp/resources/cpu_per_node (Argument) run_mdata/fp/resources/cpu_per_node (Argument) run_mdata/model_devi/resources/cpu_per_node (Argument) run_mdata/train/resources/cpu_per_node (Argument) simplify_mdata/fp/resources/cpu_per_node (Argument) simplify_mdata/model_devi/resources/cpu_per_node (Argument) simplify_mdata/train/resources/cpu_per_node (Argument) create_disturbs_abacus_dev() (in module dpgen.data.tools.create_random_disturb) create_disturbs_ase() (in module dpgen.data.tools.create_random_disturb) create_disturbs_ase_dev() (in module dpgen.data.tools.create_random_disturb) create_disturbs_atomsk() (in module dpgen.data.tools.create_random_disturb) create_init_tasks() (in module dpgen.tools.relabel) create_path() (in module dpgen.auto_test.lib.utils) (in module dpgen.data.gen) (in module dpgen.data.surf) (in module dpgen.generator.lib.utils) create_random_alloys() (in module dpgen.data.tools.create_random_disturb) create_tasks() (in module dpgen.tools.relabel) current_num_of_itearation (dpgen.tools.auto_gen_param.Iteration attribute) current_num_of_sub_itearation (dpgen.tools.auto_gen_param.Iteration attribute) current_num_of_sub_systems (dpgen.tools.auto_gen_param.System attribute) current_num_of_system (dpgen.tools.auto_gen_param.System attribute) custom_flags: init_bulk_mdata/fp/resources/custom_flags (Argument) init_reaction_mdata/build/resources/custom_flags (Argument) init_reaction_mdata/fp/resources/custom_flags (Argument) init_reaction_mdata/reaxff/resources/custom_flags (Argument) init_surf_mdata/fp/resources/custom_flags (Argument) run_mdata/fp/resources/custom_flags (Argument) run_mdata/model_devi/resources/custom_flags (Argument) run_mdata/train/resources/custom_flags (Argument) simplify_mdata/fp/resources/custom_flags (Argument) simplify_mdata/model_devi/resources/custom_flags (Argument) simplify_mdata/train/resources/custom_flags (Argument) custom_gpu_line: init_bulk_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) init_bulk_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) init_bulk_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/build/resources[LSF]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/build/resources[Slurm]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/build/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/reaxff/resources[LSF]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/reaxff/resources[Slurm]/kwargs/custom_gpu_line (Argument) init_reaction_mdata/reaxff/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) init_surf_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) init_surf_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) init_surf_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) run_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) run_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) run_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) run_mdata/model_devi/resources[LSF]/kwargs/custom_gpu_line (Argument) run_mdata/model_devi/resources[Slurm]/kwargs/custom_gpu_line (Argument) run_mdata/model_devi/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) run_mdata/train/resources[LSF]/kwargs/custom_gpu_line (Argument) run_mdata/train/resources[Slurm]/kwargs/custom_gpu_line (Argument) run_mdata/train/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) simplify_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) simplify_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) simplify_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) simplify_mdata/model_devi/resources[LSF]/kwargs/custom_gpu_line (Argument) simplify_mdata/model_devi/resources[Slurm]/kwargs/custom_gpu_line (Argument) simplify_mdata/model_devi/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) simplify_mdata/train/resources[LSF]/kwargs/custom_gpu_line (Argument) simplify_mdata/train/resources[Slurm]/kwargs/custom_gpu_line (Argument) simplify_mdata/train/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) cutoff: init_reaction_jdata/cutoff (Argument) run_jdata[model_devi_engine=amber]/cutoff (Argument) cvasp: run_jdata[fp_style=vasp]/cvasp (Argument) simplify_jdata[vasp]/cvasp (Argument) cvt_1frame() (in module dpgen.generator.lib.pwscf) cvt_lammps_conf() (in module dpgen.auto_test.lib.lammps)

D

data: init_reaction_jdata/reaxff/data (Argument) data_args() (in module dpgen.generator.arginfo) dataset_size: init_reaction_jdata/dataset_size (Argument) db_run() (in module dpgen.database.run) deepmd_version: init_bulk_mdata/deepmd_version (Argument) init_reaction_mdata/deepmd_version (Argument) init_surf_mdata/deepmd_version (Argument) run_mdata/deepmd_version (Argument) simplify_mdata/deepmd_version (Argument) default_map_generator() (in module dpgen.tools.auto_gen_param) default_temps_generator() (in module dpgen.tools.auto_gen_param) default_training_param: run_jdata/default_training_param (Argument) simplify_jdata/default_training_param (Argument) detailed_report_make_fp: run_jdata/detailed_report_make_fp (Argument) detect_batch_size() (in module dpgen.generator.run) detect_multiplicity() (in module dpgen.generator.lib.gaussian) dhcp() (in module dpgen.auto_test.lib.crys) diamond() (in module dpgen.auto_test.lib.crys) dir2car() (in module dpgen.data.tools.io_lammps) disang: run_jdata[model_devi_engine=amber]/disang (Argument) disang_prefix: run_jdata[model_devi_engine=amber]/disang_prefix (Argument) dp_compress: run_jdata/dp_compress (Argument) simplify_jdata/dp_compress (Argument) dpgen module dpgen.arginfo module dpgen.auto_test module dpgen.auto_test.ABACUS module dpgen.auto_test.calculator module dpgen.auto_test.common_equi module dpgen.auto_test.common_prop module dpgen.auto_test.Elastic module dpgen.auto_test.EOS module dpgen.auto_test.Gamma module dpgen.auto_test.gen_confs module dpgen.auto_test.Interstitial module dpgen.auto_test.Lammps module dpgen.auto_test.lib module dpgen.auto_test.lib.abacus module dpgen.auto_test.lib.crys module dpgen.auto_test.lib.lammps module dpgen.auto_test.lib.lmp module dpgen.auto_test.lib.mfp_eosfit module dpgen.auto_test.lib.pwscf module dpgen.auto_test.lib.siesta module dpgen.auto_test.lib.util module dpgen.auto_test.lib.utils module dpgen.auto_test.lib.vasp module dpgen.auto_test.mpdb module dpgen.auto_test.Property module dpgen.auto_test.refine module dpgen.auto_test.reproduce module dpgen.auto_test.run module dpgen.auto_test.Surface module dpgen.auto_test.Task module dpgen.auto_test.Vacancy module dpgen.auto_test.VASP module dpgen.collect module dpgen.collect.collect module dpgen.data module dpgen.data.arginfo module dpgen.data.gen module

dpgen.data.reaction module dpgen.data.surf module dpgen.data.tools module dpgen.data.tools.bcc module dpgen.data.tools.cessp2force_lin module dpgen.data.tools.create_random_disturb module dpgen.data.tools.diamond module dpgen.data.tools.fcc module dpgen.data.tools.hcp module dpgen.data.tools.io_lammps module dpgen.data.tools.sc module dpgen.database module dpgen.database.entry module dpgen.database.run module dpgen.database.vasp module dpgen.dispatcher module dpgen.dispatcher.Dispatcher module dpgen.generator module dpgen.generator.arginfo module dpgen.generator.lib module dpgen.generator.lib.abacus_scf module dpgen.generator.lib.cp2k module dpgen.generator.lib.cvasp module dpgen.generator.lib.ele_temp module dpgen.generator.lib.gaussian module dpgen.generator.lib.lammps module dpgen.generator.lib.make_calypso module dpgen.generator.lib.parse_calypso module dpgen.generator.lib.pwmat module dpgen.generator.lib.pwscf module dpgen.generator.lib.run_calypso module dpgen.generator.lib.siesta module dpgen.generator.lib.utils module dpgen.generator.lib.vasp module dpgen.generator.run module dpgen.main module dpgen.remote module dpgen.remote.decide_machine module dpgen.simplify module dpgen.simplify.arginfo module dpgen.simplify.simplify module dpgen.tools module dpgen.tools.auto_gen_param module dpgen.tools.collect_data module dpgen.tools.relabel module dpgen.tools.run_report module dpgen.tools.stat_iter module dpgen.tools.stat_sys module dpgen.tools.stat_time module dpgen.util module DPPotcar (class in dpgen.database.vasp) dt: init_reaction_jdata/reaxff/dt (Argument) dump_freq: init_reaction_jdata/reaxff/dump_freq (Argument) dump_to_deepmd_raw() (in module dpgen.generator.run)

E

ecut: run_jdata[fp_style=siesta]/fp_params/ecut (Argument) ediff: run_jdata[fp_style=siesta]/fp_params/ediff (Argument) Elastic (class in dpgen.auto_test.Elastic) element_list() (in module dpgen.auto_test.lib.lammps) elements: init_bulk_jdata/elements (Argument) init_surf_jdata/elements (Argument) email: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile/email (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/email (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile/email (Argument) run_mdata/train/machine[BohriumContext]/remote_profile/email (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/email (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile/email (Argument) ensemble: run_jdata[model_devi_engine=lammps]/model_devi_jobs/ensemble (Argument) Entry (class in dpgen.database.entry)

envs: init_bulk_mdata/fp/resources/envs (Argument) init_reaction_mdata/build/resources/envs (Argument) init_reaction_mdata/fp/resources/envs (Argument) init_reaction_mdata/reaxff/resources/envs (Argument) init_surf_mdata/fp/resources/envs (Argument) run_mdata/fp/resources/envs (Argument) run_mdata/model_devi/resources/envs (Argument) run_mdata/train/resources/envs (Argument) simplify_mdata/fp/resources/envs (Argument) simplify_mdata/model_devi/resources/envs (Argument) simplify_mdata/train/resources/envs (Argument) EOS (class in dpgen.auto_test.EOS) epsilon: run_jdata[model_devi_engine=lammps]/epsilon (Argument) epsilon_v: run_jdata[model_devi_engine=lammps]/epsilon_v (Argument) expand_idx() (in module dpgen.generator.run) expand_matrix_values() (in module dpgen.generator.run) expand_sys_str() (in module dpgen.util) ext_splint() (in module dpgen.auto_test.lib.mfp_eosfit) ext_vec() (in module dpgen.auto_test.lib.mfp_eosfit) ext_velp() (in module dpgen.auto_test.lib.mfp_eosfit) external_input_path: run_jdata[fp_style=cp2k]/external_input_path (Argument)

F

fcc() (in module dpgen.auto_test.lib.crys) fcc1() (in module dpgen.auto_test.lib.crys) ff: init_reaction_jdata/reaxff/ff (Argument) file_len() (in module dpgen.tools.collect_data) final_stru() (in module dpgen.auto_test.lib.abacus) find_only_one_key() (in module dpgen.generator.run) forward_common_files (dpgen.auto_test.Task.Task property) forward_common_files() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.VASP.VASP method) forward_files (dpgen.auto_test.Task.Task property) forward_files() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.VASP.VASP method) fp: init_bulk_mdata/fp (Argument) init_reaction_mdata/fp (Argument) init_surf_mdata/fp (Argument) run_mdata/fp (Argument) simplify_mdata/fp (Argument) fp_accurate_soft_threshold: run_jdata/fp_accurate_soft_threshold (Argument) simplify_jdata/fp_accurate_soft_threshold (Argument) fp_accurate_threshold: run_jdata/fp_accurate_threshold (Argument) simplify_jdata/fp_accurate_threshold (Argument) fp_aniso_kspacing: run_jdata[fp_style=vasp]/fp_aniso_kspacing (Argument) simplify_jdata[vasp]/fp_aniso_kspacing (Argument) fp_args() (in module dpgen.generator.arginfo) (in module dpgen.simplify.arginfo) fp_cluster_vacuum: run_jdata/fp_cluster_vacuum (Argument) fp_dpks_descriptor: run_jdata[fp_style=abacus]/fp_dpks_descriptor (Argument) fp_incar: run_jdata[fp_style=abacus]/fp_incar (Argument) run_jdata[fp_style=vasp]/fp_incar (Argument) simplify_jdata[vasp]/fp_incar (Argument) fp_kpt_file: run_jdata[fp_style=abacus]/fp_kpt_file (Argument) fp_orb_files: run_jdata[fp_style=abacus]/fp_orb_files (Argument) fp_params: run_jdata[fp_style=amber/diff]/fp_params (Argument) run_jdata[fp_style=gaussian]/fp_params (Argument) run_jdata[fp_style=siesta]/fp_params (Argument) simplify_jdata[gaussian]/fp_params (Argument)

fp_pp_files: run_jdata[fp_style=abacus]/fp_pp_files (Argument) run_jdata[fp_style=siesta]/fp_pp_files (Argument) run_jdata[fp_style=vasp]/fp_pp_files (Argument) simplify_jdata[vasp]/fp_pp_files (Argument) fp_pp_path: run_jdata[fp_style=abacus]/fp_pp_path (Argument) run_jdata[fp_style=siesta]/fp_pp_path (Argument) run_jdata[fp_style=vasp]/fp_pp_path (Argument) simplify_jdata[vasp]/fp_pp_path (Argument) fp_skip_bad_box: run_jdata[fp_style=vasp]/fp_skip_bad_box (Argument) simplify_jdata[vasp]/fp_skip_bad_box (Argument) fp_style: run_jdata/fp_style (Argument) simplify_jdata/fp_style (Argument) fp_style_abacus_args() (in module dpgen.generator.arginfo) fp_style_amber_diff_args() (in module dpgen.generator.arginfo) fp_style_cp2k_args() (in module dpgen.generator.arginfo) fp_style_gaussian_args() (in module dpgen.generator.arginfo) fp_style_siesta_args() (in module dpgen.generator.arginfo) fp_style_variant_type_args() (in module dpgen.generator.arginfo) (in module dpgen.simplify.arginfo) fp_style_vasp_args() (in module dpgen.generator.arginfo) fp_task_max: run_jdata/fp_task_max (Argument) simplify_jdata/fp_task_max (Argument) fp_task_min: run_jdata/fp_task_min (Argument) simplify_jdata/fp_task_min (Argument) fragment_guesses: run_jdata[fp_style=gaussian]/fp_params/fragment_guesses (Argument) simplify_jdata[gaussian]/fp_params/fragment_guesses (Argument) from_dict() (dpgen.database.entry.Entry class method) (dpgen.database.vasp.DPPotcar class method) (dpgen.database.vasp.VaspInput class method) from_directory() (dpgen.database.vasp.VaspInput static method) from_file() (dpgen.database.vasp.DPPotcar class method) from_poscar: init_bulk_jdata/from_poscar (Argument) init_surf_jdata/from_poscar (Argument) from_poscar_path: init_bulk_jdata/from_poscar_path (Argument) init_surf_jdata/from_poscar_path (Argument) from_system_data() (in module dpgen.auto_test.lib.lmp)

G

Gamma (class in dpgen.auto_test.Gamma) gen_alloy() (in module dpgen.auto_test.gen_confs) gen_box() (in module dpgen.data.tools.bcc) (in module dpgen.data.tools.diamond) (in module dpgen.data.tools.fcc) (in module dpgen.data.tools.hcp) (in module dpgen.data.tools.sc) gen_collect() (in module dpgen.collect.collect) gen_ele_std() (in module dpgen.auto_test.gen_confs) gen_element() (in module dpgen.auto_test.gen_confs) gen_element_std() (in module dpgen.auto_test.gen_confs) gen_init_bulk() (in module dpgen.data.gen) gen_init_reaction() (in module dpgen.data.reaction) gen_init_surf() (in module dpgen.data.surf) gen_main() (in module dpgen.generator.lib.run_calypso) gen_random_disturb() (in module dpgen.data.tools.create_random_disturb) gen_random_emat() (in module dpgen.data.tools.create_random_disturb) gen_run() (in module dpgen.generator.run) gen_simplify() (in module dpgen.simplify.simplify) gen_structures() (in module dpgen.generator.lib.run_calypso) gen_sub_iter() (dpgen.tools.auto_gen_param.Iteration method) gen_test() (in module dpgen.auto_test.run) general_mdata_arginfo() (in module dpgen.arginfo) general_simplify_arginfo() (in module dpgen.simplify.arginfo) get_abacus_input_parameters() (in module dpgen.generator.lib.abacus_scf) get_abacus_STRU() (in module dpgen.generator.lib.abacus_scf) get_additional_from_STRU() (in module dpgen.generator.lib.abacus_scf) get_all_dumped_forces() (in module dpgen.generator.lib.lammps) get_atom_types() (in module dpgen.generator.lib.pwscf) get_atomic_masses() (in module dpgen.generator.run) get_atoms() (in module dpgen.auto_test.lib.lmp) get_atoms_ntypes() (in module dpgen.data.tools.io_lammps) get_atype() (in module dpgen.auto_test.lib.lmp) get_base_area() (in module dpgen.auto_test.lib.lammps) get_basic_param_json() (in module dpgen.tools.auto_gen_param) get_block() (in module dpgen.generator.lib.pwscf) get_boxes() (in module dpgen.auto_test.lib.vasp) get_cell() (in module dpgen.generator.lib.pwscf) get_coords() (in module dpgen.generator.lib.pwscf) get_dumped_forces() (in module dpgen.generator.lib.lammps) get_energies() (in module dpgen.auto_test.lib.vasp) get_energy() (in module dpgen.generator.lib.pwscf) get_eos_list() (in module dpgen.auto_test.lib.mfp_eosfit) get_eos_list_3p() (in module dpgen.auto_test.lib.mfp_eosfit) get_eos_list_4p() (in module dpgen.auto_test.lib.mfp_eosfit) get_eos_list_5p() (in module dpgen.auto_test.lib.mfp_eosfit) get_eos_list_6p() (in module dpgen.auto_test.lib.mfp_eosfit) get_force() (in module dpgen.generator.lib.pwscf) get_init_data_sys() (in module dpgen.tools.auto_gen_param) get_job_names() (in module dpgen.generator.run) get_lmp_info() (in module dpgen.tools.relabel) get_lmpbox() (in module dpgen.auto_test.lib.lmp) get_machine_info() (in module dpgen.auto_test.lib.util) get_mass_from_STRU() (in module dpgen.generator.lib.abacus_scf) get_model_devi_jobs() (in module dpgen.tools.auto_gen_param) get_multi_system() (in module dpgen.simplify.simplify) get_natoms() (in module dpgen.auto_test.lib.lmp) (in module dpgen.generator.lib.pwscf) get_natoms_from_stru() (in module dpgen.generator.lib.abacus_scf) get_natoms_vec() (in module dpgen.auto_test.lib.lmp) get_natomtypes() (in module dpgen.auto_test.lib.lmp) get_nev() (in module dpgen.auto_test.lib.lammps) (in module dpgen.auto_test.lib.vasp) get_outcar_files() (in module dpgen.data.tools.cessp2force_lin) get_poscar_natoms() (in module dpgen.auto_test.lib.vasp) get_poscar_types() (in module dpgen.auto_test.lib.vasp) get_posi() (in module dpgen.auto_test.lib.lmp) get_stress() (in module dpgen.auto_test.lib.lammps) (in module dpgen.auto_test.lib.vasp) (in module dpgen.generator.lib.pwscf)

get_structure() (in module dpgen.auto_test.mpdb) get_sub_system() (dpgen.tools.auto_gen_param.System method) get_sys_configs() (in module dpgen.tools.auto_gen_param) get_sys_index() (in module dpgen.generator.run) get_system_cls() (in module dpgen.simplify.simplify) get_system_list() (in module dpgen.tools.auto_gen_param) get_typeid() (in module dpgen.data.tools.io_lammps) get_types() (in module dpgen.generator.lib.pwscf) gpu_exclusive: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) init_reaction_mdata/build/resources[LSF]/kwargs/gpu_exclusive (Argument) init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_exclusive (Argument) init_surf_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) run_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) run_mdata/model_devi/resources[LSF]/kwargs/gpu_exclusive (Argument) run_mdata/train/resources[LSF]/kwargs/gpu_exclusive (Argument) simplify_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_exclusive (Argument) simplify_mdata/train/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_new_syntax: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) init_reaction_mdata/build/resources[LSF]/kwargs/gpu_new_syntax (Argument) init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_new_syntax (Argument) init_surf_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) run_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) run_mdata/model_devi/resources[LSF]/kwargs/gpu_new_syntax (Argument) run_mdata/train/resources[LSF]/kwargs/gpu_new_syntax (Argument) simplify_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_new_syntax (Argument) simplify_mdata/train/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_per_node: init_bulk_mdata/fp/resources/gpu_per_node (Argument) init_reaction_mdata/build/resources/gpu_per_node (Argument) init_reaction_mdata/fp/resources/gpu_per_node (Argument) init_reaction_mdata/reaxff/resources/gpu_per_node (Argument) init_surf_mdata/fp/resources/gpu_per_node (Argument) run_mdata/fp/resources/gpu_per_node (Argument) run_mdata/model_devi/resources/gpu_per_node (Argument) run_mdata/train/resources/gpu_per_node (Argument) simplify_mdata/fp/resources/gpu_per_node (Argument) simplify_mdata/model_devi/resources/gpu_per_node (Argument) simplify_mdata/train/resources/gpu_per_node (Argument) gpu_usage: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) init_reaction_mdata/build/resources[LSF]/kwargs/gpu_usage (Argument) init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_usage (Argument) init_surf_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) run_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) run_mdata/model_devi/resources[LSF]/kwargs/gpu_usage (Argument) run_mdata/train/resources[LSF]/kwargs/gpu_usage (Argument) simplify_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_usage (Argument) simplify_mdata/train/resources[LSF]/kwargs/gpu_usage (Argument) group_size: init_bulk_mdata/fp/resources/group_size (Argument) init_reaction_mdata/build/resources/group_size (Argument) init_reaction_mdata/fp/resources/group_size (Argument) init_reaction_mdata/reaxff/resources/group_size (Argument) init_surf_mdata/fp/resources/group_size (Argument) run_mdata/fp/resources/group_size (Argument) run_mdata/model_devi/resources/group_size (Argument) run_mdata/train/resources/group_size (Argument) simplify_mdata/fp/resources/group_size (Argument) simplify_mdata/model_devi/resources/group_size (Argument) simplify_mdata/train/resources/group_size (Argument)

H

hcp() (in module dpgen.auto_test.lib.crys) head_ratio: init_surf_jdata/head_ratio (Argument) high_level: run_jdata[fp_style=amber/diff]/high_level (Argument) high_level_mdin: run_jdata[fp_style=amber/diff]/fp_params/high_level_mdin (Argument) hostname: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/hostname (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/hostname (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/hostname (Argument) run_mdata/train/machine[SSHContext]/remote_profile/hostname (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/hostname (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/hostname (Argument)

I

if_cuda_multi_devices: init_bulk_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) init_reaction_mdata/build/resources/strategy/if_cuda_multi_devices (Argument) init_reaction_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) init_reaction_mdata/reaxff/resources/strategy/if_cuda_multi_devices (Argument) init_surf_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) run_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) run_mdata/model_devi/resources/strategy/if_cuda_multi_devices (Argument) run_mdata/train/resources/strategy/if_cuda_multi_devices (Argument) simplify_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) simplify_mdata/model_devi/resources/strategy/if_cuda_multi_devices (Argument) simplify_mdata/train/resources/strategy/if_cuda_multi_devices (Argument) incar_upper() (in module dpgen.generator.lib.vasp) index_iteration (dpgen.tools.auto_gen_param.Iteration property) index_system (dpgen.tools.auto_gen_param.System property) info() (in module dpgen) init_batch_size: run_jdata/init_batch_size (Argument) simplify_jdata/init_batch_size (Argument) init_bulk_abacus_args() (in module dpgen.data.arginfo) init_bulk_jdata (Argument) init_bulk_jdata: init_bulk_jdata/cell_type (Argument) cell_type: init_bulk_jdata/coll_ndata (Argument) coll_ndata: init_bulk_jdata/elements (Argument) elements: init_bulk_jdata/from_poscar (Argument) from_poscar: init_bulk_jdata/from_poscar_path (Argument) from_poscar_path: init_bulk_jdata/init_fp_style (Argument) init_fp_style: init_bulk_jdata/md_incar (Argument) md_incar: init_bulk_jdata/md_nstep (Argument) md_nstep: init_bulk_jdata/pert_atom (Argument) pert_atom: init_bulk_jdata/pert_box (Argument) pert_box: init_bulk_jdata/pert_numb (Argument) pert_numb: init_bulk_jdata/potcars (Argument) potcars: init_bulk_jdata/relax_incar (Argument) relax_incar: init_bulk_jdata/scale (Argument) scale: init_bulk_jdata/skip_relax (Argument) skip_relax: init_bulk_jdata/stages (Argument) stages: init_bulk_jdata/super_cell (Argument) super_cell: init_bulk_jdata/type_map (Argument) type_map: init_bulk_jdata: init_bulk_jdata (Argument) init_bulk_jdata[ABACUS]/atom_masses (Argument) atom_masses: init_bulk_jdata[ABACUS]/md_kpt (Argument) md_kpt: init_bulk_jdata[ABACUS]/relax_kpt (Argument) relax_kpt: init_bulk_jdata_arginfo() (in module dpgen.data.arginfo) init_bulk_mdata (Argument) init_bulk_mdata: init_bulk_mdata/api_version (Argument) api_version: init_bulk_mdata/deepmd_version (Argument) deepmd_version: init_bulk_mdata/fp (Argument) fp: init_bulk_mdata/fp/command (Argument) command: init_bulk_mdata/fp/machine (Argument) machine: init_bulk_mdata/fp/machine/batch_type (Argument) batch_type: init_bulk_mdata/fp/machine/clean_asynchronously (Argument) clean_asynchronously: init_bulk_mdata/fp/machine/context_type (Argument) context_type: init_bulk_mdata/fp/machine/local_root (Argument) local_root: init_bulk_mdata/fp/machine/remote_root (Argument) remote_root: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile (Argument) remote_profile: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) email: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) password: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: init_bulk_mdata/fp/machine[HDFSContext]/remote_profile (Argument) remote_profile: init_bulk_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: init_bulk_mdata/fp/machine[LocalContext]/remote_profile (Argument) remote_profile: init_bulk_mdata/fp/machine[SSHContext]/remote_profile (Argument) remote_profile: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) hostname: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) password: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) port: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) timeout: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) username: init_bulk_mdata/fp/resources (Argument) resources: init_bulk_mdata/fp/resources/append_script (Argument) append_script: init_bulk_mdata/fp/resources/batch_type (Argument) batch_type: init_bulk_mdata/fp/resources/cpu_per_node (Argument) cpu_per_node: init_bulk_mdata/fp/resources/custom_flags (Argument) custom_flags: init_bulk_mdata/fp/resources/envs (Argument) envs: init_bulk_mdata/fp/resources/gpu_per_node (Argument) gpu_per_node: init_bulk_mdata/fp/resources/group_size (Argument) group_size: init_bulk_mdata/fp/resources/module_list (Argument) module_list: init_bulk_mdata/fp/resources/module_purge (Argument) module_purge: init_bulk_mdata/fp/resources/module_unload_list (Argument) module_unload_list: init_bulk_mdata/fp/resources/number_node (Argument) number_node: init_bulk_mdata/fp/resources/para_deg (Argument) para_deg: init_bulk_mdata/fp/resources/prepend_script (Argument) prepend_script: init_bulk_mdata/fp/resources/queue_name (Argument) queue_name: init_bulk_mdata/fp/resources/source_list (Argument) source_list: init_bulk_mdata/fp/resources/strategy (Argument) strategy: init_bulk_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: init_bulk_mdata/fp/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: init_bulk_mdata/fp/resources/wait_time (Argument) wait_time: init_bulk_mdata/fp/resources[Bohrium]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[DistributedShell]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[LSF]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: init_bulk_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: init_bulk_mdata/fp/resources[PBS]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[Shell]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[Slurm]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_bulk_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) kwargs: init_bulk_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_bulk_mdata/fp/resources[Torque]/kwargs (Argument) kwargs: init_bulk_mdata/fp/user_backward_files (Argument) user_backward_files: init_bulk_mdata/fp/user_forward_files (Argument) user_forward_files: init_bulk_mdata: init_bulk_mdata (Argument) init_bulk_mdata_arginfo() (in module dpgen.data.arginfo) init_bulk_variant_type_args() (in module dpgen.data.arginfo) init_bulk_vasp_args() (in module dpgen.data.arginfo) init_data_prefix: run_jdata/init_data_prefix (Argument) simplify_jdata/init_data_prefix (Argument) init_data_sys: run_jdata/init_data_sys (Argument) simplify_jdata/init_data_sys (Argument) init_fp_style: init_bulk_jdata/init_fp_style (Argument) init_guess() (in module dpgen.auto_test.lib.mfp_eosfit) init_model() (in module dpgen.simplify.simplify) init_pick() (in module dpgen.simplify.simplify) init_pick_number: simplify_jdata/init_pick_number (Argument) init_reaction_jdata (Argument) init_reaction_jdata: init_reaction_jdata/cutoff (Argument) cutoff: init_reaction_jdata/dataset_size (Argument) dataset_size: init_reaction_jdata/qmkeywords (Argument) qmkeywords: init_reaction_jdata/reaxff (Argument) reaxff: init_reaction_jdata/reaxff/control (Argument) control: init_reaction_jdata/reaxff/data (Argument) data: init_reaction_jdata/reaxff/dt (Argument) dt: init_reaction_jdata/reaxff/dump_freq (Argument) dump_freq: init_reaction_jdata/reaxff/ff (Argument) ff: init_reaction_jdata/reaxff/nstep (Argument) nstep: init_reaction_jdata/reaxff/tau_t (Argument) tau_t: init_reaction_jdata/reaxff/temp (Argument) temp: init_reaction_jdata/type_map (Argument) type_map: init_reaction_jdata: init_reaction_jdata (Argument) init_reaction_jdata_arginfo() (in module dpgen.data.arginfo) init_reaction_mdata (Argument) init_reaction_mdata: init_reaction_mdata/api_version (Argument) api_version: init_reaction_mdata/build (Argument) build: init_reaction_mdata/build/command (Argument) command: init_reaction_mdata/build/machine (Argument) machine: init_reaction_mdata/build/machine/batch_type (Argument) batch_type: init_reaction_mdata/build/machine/clean_asynchronously (Argument) clean_asynchronously: init_reaction_mdata/build/machine/context_type (Argument) context_type: init_reaction_mdata/build/machine/local_root (Argument) local_root: init_reaction_mdata/build/machine/remote_root (Argument) remote_root: init_reaction_mdata/build/machine[BohriumContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/build/machine[BohriumContext]/remote_profile/email (Argument) email: init_reaction_mdata/build/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: init_reaction_mdata/build/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: init_reaction_mdata/build/machine[BohriumContext]/remote_profile/password (Argument) password: init_reaction_mdata/build/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: init_reaction_mdata/build/machine[HDFSContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/build/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/build/machine[LocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/build/machine[SSHContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/build/machine[SSHContext]/remote_profile/hostname (Argument) hostname: init_reaction_mdata/build/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: init_reaction_mdata/build/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: init_reaction_mdata/build/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: init_reaction_mdata/build/machine[SSHContext]/remote_profile/password (Argument) password: init_reaction_mdata/build/machine[SSHContext]/remote_profile/port (Argument) port: init_reaction_mdata/build/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: init_reaction_mdata/build/machine[SSHContext]/remote_profile/timeout (Argument) timeout: init_reaction_mdata/build/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: init_reaction_mdata/build/machine[SSHContext]/remote_profile/username (Argument) username: init_reaction_mdata/build/resources (Argument) resources: init_reaction_mdata/build/resources/append_script (Argument) append_script: init_reaction_mdata/build/resources/batch_type (Argument) batch_type: init_reaction_mdata/build/resources/cpu_per_node (Argument) cpu_per_node: init_reaction_mdata/build/resources/custom_flags (Argument) custom_flags: init_reaction_mdata/build/resources/envs (Argument) envs: init_reaction_mdata/build/resources/gpu_per_node (Argument) gpu_per_node: init_reaction_mdata/build/resources/group_size (Argument) group_size: init_reaction_mdata/build/resources/module_list (Argument) module_list: init_reaction_mdata/build/resources/module_purge (Argument) module_purge: init_reaction_mdata/build/resources/module_unload_list (Argument) module_unload_list: init_reaction_mdata/build/resources/number_node (Argument) number_node: init_reaction_mdata/build/resources/para_deg (Argument) para_deg: init_reaction_mdata/build/resources/prepend_script (Argument) prepend_script: init_reaction_mdata/build/resources/queue_name (Argument) queue_name: init_reaction_mdata/build/resources/source_list (Argument) source_list: init_reaction_mdata/build/resources/strategy (Argument) strategy: init_reaction_mdata/build/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: init_reaction_mdata/build/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: init_reaction_mdata/build/resources/wait_time (Argument) wait_time: init_reaction_mdata/build/resources[Bohrium]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[DistributedShell]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[LSF]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/build/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: init_reaction_mdata/build/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: init_reaction_mdata/build/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: init_reaction_mdata/build/resources[PBS]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[Shell]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[Slurm]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/build/resources[SlurmJobArray]/kwargs (Argument) kwargs: init_reaction_mdata/build/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/build/resources[Torque]/kwargs (Argument) kwargs: init_reaction_mdata/build/user_backward_files (Argument) user_backward_files: init_reaction_mdata/build/user_forward_files (Argument) user_forward_files: init_reaction_mdata/deepmd_version (Argument) deepmd_version: init_reaction_mdata/fp (Argument) fp: init_reaction_mdata/fp/command (Argument) command: init_reaction_mdata/fp/machine (Argument) machine: init_reaction_mdata/fp/machine/batch_type (Argument) batch_type: init_reaction_mdata/fp/machine/clean_asynchronously (Argument) clean_asynchronously: init_reaction_mdata/fp/machine/context_type (Argument) context_type: init_reaction_mdata/fp/machine/local_root (Argument) local_root: init_reaction_mdata/fp/machine/remote_root (Argument) remote_root: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) email: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) password: init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: init_reaction_mdata/fp/machine[HDFSContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/fp/machine[LocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/fp/machine[SSHContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) hostname: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase:

init_reaction_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) password: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) port: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) timeout: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: init_reaction_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) username: init_reaction_mdata/fp/resources (Argument) resources: init_reaction_mdata/fp/resources/append_script (Argument) append_script: init_reaction_mdata/fp/resources/batch_type (Argument) batch_type: init_reaction_mdata/fp/resources/cpu_per_node (Argument) cpu_per_node: init_reaction_mdata/fp/resources/custom_flags (Argument) custom_flags: init_reaction_mdata/fp/resources/envs (Argument) envs: init_reaction_mdata/fp/resources/gpu_per_node (Argument) gpu_per_node: init_reaction_mdata/fp/resources/group_size (Argument) group_size: init_reaction_mdata/fp/resources/module_list (Argument) module_list: init_reaction_mdata/fp/resources/module_purge (Argument) module_purge: init_reaction_mdata/fp/resources/module_unload_list (Argument) module_unload_list: init_reaction_mdata/fp/resources/number_node (Argument) number_node: init_reaction_mdata/fp/resources/para_deg (Argument) para_deg: init_reaction_mdata/fp/resources/prepend_script (Argument) prepend_script: init_reaction_mdata/fp/resources/queue_name (Argument) queue_name: init_reaction_mdata/fp/resources/source_list (Argument) source_list: init_reaction_mdata/fp/resources/strategy (Argument) strategy: init_reaction_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: init_reaction_mdata/fp/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: init_reaction_mdata/fp/resources/wait_time (Argument) wait_time: init_reaction_mdata/fp/resources[Bohrium]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[DistributedShell]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[LSF]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: init_reaction_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: init_reaction_mdata/fp/resources[PBS]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[Shell]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[Slurm]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) kwargs: init_reaction_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/fp/resources[Torque]/kwargs (Argument) kwargs: init_reaction_mdata/fp/user_backward_files (Argument) user_backward_files: init_reaction_mdata/fp/user_forward_files (Argument) user_forward_files: init_reaction_mdata/reaxff (Argument) reaxff: init_reaction_mdata/reaxff/command (Argument) command: init_reaction_mdata/reaxff/machine (Argument) machine: init_reaction_mdata/reaxff/machine/batch_type (Argument) batch_type: init_reaction_mdata/reaxff/machine/clean_asynchronously (Argument) clean_asynchronously: init_reaction_mdata/reaxff/machine/context_type (Argument) context_type: init_reaction_mdata/reaxff/machine/local_root (Argument) local_root: init_reaction_mdata/reaxff/machine/remote_root (Argument) remote_root: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/email (Argument) email: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/password (Argument) password: init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: init_reaction_mdata/reaxff/machine[HDFSContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/reaxff/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/reaxff/machine[LocalContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile (Argument) remote_profile: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/hostname (Argument) hostname: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/password (Argument) password: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/port (Argument) port: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/timeout (Argument) timeout: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/username (Argument) username: init_reaction_mdata/reaxff/resources (Argument) resources: init_reaction_mdata/reaxff/resources/append_script (Argument) append_script: init_reaction_mdata/reaxff/resources/batch_type (Argument) batch_type: init_reaction_mdata/reaxff/resources/cpu_per_node (Argument) cpu_per_node: init_reaction_mdata/reaxff/resources/custom_flags (Argument) custom_flags: init_reaction_mdata/reaxff/resources/envs (Argument) envs: init_reaction_mdata/reaxff/resources/gpu_per_node (Argument) gpu_per_node: init_reaction_mdata/reaxff/resources/group_size (Argument) group_size: init_reaction_mdata/reaxff/resources/module_list (Argument) module_list: init_reaction_mdata/reaxff/resources/module_purge (Argument) module_purge: init_reaction_mdata/reaxff/resources/module_unload_list (Argument) module_unload_list: init_reaction_mdata/reaxff/resources/number_node (Argument) number_node: init_reaction_mdata/reaxff/resources/para_deg (Argument) para_deg: init_reaction_mdata/reaxff/resources/prepend_script (Argument) prepend_script: init_reaction_mdata/reaxff/resources/queue_name (Argument) queue_name: init_reaction_mdata/reaxff/resources/source_list (Argument) source_list: init_reaction_mdata/reaxff/resources/strategy (Argument) strategy: init_reaction_mdata/reaxff/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: init_reaction_mdata/reaxff/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: init_reaction_mdata/reaxff/resources/wait_time (Argument) wait_time: init_reaction_mdata/reaxff/resources[Bohrium]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[DistributedShell]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[LSF]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: init_reaction_mdata/reaxff/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: init_reaction_mdata/reaxff/resources[PBS]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[Shell]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[Slurm]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/reaxff/resources[SlurmJobArray]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_reaction_mdata/reaxff/resources[Torque]/kwargs (Argument) kwargs: init_reaction_mdata/reaxff/user_backward_files (Argument) user_backward_files: init_reaction_mdata/reaxff/user_forward_files (Argument) user_forward_files: init_reaction_mdata: init_reaction_mdata (Argument) init_reaction_mdata_arginfo() (in module dpgen.data.arginfo) init_surf_jdata (Argument) init_surf_jdata: init_surf_jdata/cell_type (Argument) cell_type: init_surf_jdata/coll_ndata (Argument) coll_ndata: init_surf_jdata/elements (Argument) elements: init_surf_jdata/from_poscar (Argument) from_poscar: init_surf_jdata/from_poscar_path (Argument) from_poscar_path: init_surf_jdata/head_ratio (Argument) head_ratio: init_surf_jdata/latt (Argument) latt: init_surf_jdata/layer_numb (Argument) layer_numb: init_surf_jdata/mid_point (Argument) mid_point: init_surf_jdata/millers (Argument) millers: init_surf_jdata/pert_atom (Argument) pert_atom: init_surf_jdata/pert_box (Argument) pert_box: init_surf_jdata/pert_numb (Argument) pert_numb: init_surf_jdata/potcars (Argument) potcars: init_surf_jdata/relax_incar (Argument) relax_incar: init_surf_jdata/scale (Argument) scale: init_surf_jdata/skip_relax (Argument) skip_relax: init_surf_jdata/stages (Argument) stages: init_surf_jdata/super_cell (Argument) super_cell: init_surf_jdata/vacuum_max (Argument) vacuum_max: init_surf_jdata/vacuum_min (Argument) vacuum_min: init_surf_jdata/vacuum_numb (Argument) vacuum_numb: init_surf_jdata/vacuum_resol (Argument) vacuum_resol: init_surf_jdata/z_min (Argument) z_min: init_surf_jdata: init_surf_jdata (Argument) init_surf_jdata_arginfo() (in module dpgen.data.arginfo) init_surf_mdata (Argument) init_surf_mdata: init_surf_mdata/api_version (Argument) api_version: init_surf_mdata/deepmd_version (Argument) deepmd_version: init_surf_mdata/fp (Argument) fp: init_surf_mdata/fp/command (Argument) command: init_surf_mdata/fp/machine (Argument) machine: init_surf_mdata/fp/machine/batch_type (Argument) batch_type: init_surf_mdata/fp/machine/clean_asynchronously (Argument) clean_asynchronously: init_surf_mdata/fp/machine/context_type (Argument) context_type: init_surf_mdata/fp/machine/local_root (Argument) local_root: init_surf_mdata/fp/machine/remote_root (Argument) remote_root: init_surf_mdata/fp/machine[BohriumContext]/remote_profile (Argument) remote_profile: init_surf_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) email: init_surf_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: init_surf_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: init_surf_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) password: init_surf_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: init_surf_mdata/fp/machine[HDFSContext]/remote_profile (Argument) remote_profile: init_surf_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: init_surf_mdata/fp/machine[LocalContext]/remote_profile (Argument) remote_profile: init_surf_mdata/fp/machine[SSHContext]/remote_profile (Argument) remote_profile: init_surf_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) hostname: init_surf_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: init_surf_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: init_surf_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: init_surf_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) password: init_surf_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) port: init_surf_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: init_surf_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) timeout: init_surf_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: init_surf_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) username: init_surf_mdata/fp/resources (Argument) resources: init_surf_mdata/fp/resources/append_script (Argument) append_script: init_surf_mdata/fp/resources/batch_type (Argument) batch_type: init_surf_mdata/fp/resources/cpu_per_node (Argument) cpu_per_node: init_surf_mdata/fp/resources/custom_flags (Argument) custom_flags: init_surf_mdata/fp/resources/envs (Argument) envs: init_surf_mdata/fp/resources/gpu_per_node (Argument) gpu_per_node: init_surf_mdata/fp/resources/group_size (Argument) group_size: init_surf_mdata/fp/resources/module_list (Argument) module_list: init_surf_mdata/fp/resources/module_purge (Argument) module_purge: init_surf_mdata/fp/resources/module_unload_list (Argument) module_unload_list: init_surf_mdata/fp/resources/number_node (Argument) number_node: init_surf_mdata/fp/resources/para_deg (Argument) para_deg: init_surf_mdata/fp/resources/prepend_script (Argument) prepend_script: init_surf_mdata/fp/resources/queue_name (Argument) queue_name: init_surf_mdata/fp/resources/source_list (Argument) source_list: init_surf_mdata/fp/resources/strategy (Argument) strategy: init_surf_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: init_surf_mdata/fp/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: init_surf_mdata/fp/resources/wait_time (Argument) wait_time: init_surf_mdata/fp/resources[Bohrium]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[DistributedShell]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[LSF]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_surf_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: init_surf_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: init_surf_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: init_surf_mdata/fp/resources[PBS]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[Shell]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[Slurm]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_surf_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) kwargs: init_surf_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: init_surf_mdata/fp/resources[Torque]/kwargs (Argument) kwargs: init_surf_mdata/fp/user_backward_files (Argument) user_backward_files: init_surf_mdata/fp/user_forward_files (Argument) user_forward_files: init_surf_mdata: init_surf_mdata (Argument) init_surf_mdata_arginfo() (in module dpgen.data.arginfo) input_data: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile/input_data (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/input_data (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile/input_data (Argument) run_mdata/train/machine[BohriumContext]/remote_profile/input_data (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/input_data (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile/input_data (Argument) input_upper() (in module dpgen.generator.lib.pwmat) insert_data() (in module dpgen.auto_test.lib.util) inter_deepmd() (in module dpgen.auto_test.lib.lammps) inter_eam_alloy() (in module dpgen.auto_test.lib.lammps) inter_eam_fs() (in module dpgen.auto_test.lib.lammps) inter_meam() (in module dpgen.auto_test.lib.lammps) Interstitial (class in dpgen.auto_test.Interstitial) is_upper_triangular() (in module dpgen.data.tools.io_lammps) iter_pick_number: simplify_jdata/iter_pick_number (Argument) Iteration (class in dpgen.tools.auto_gen_param) iterdict() (in module dpgen.generator.lib.cp2k)

K

k_points: run_jdata[fp_style=abacus]/k_points (Argument) keep_backup: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile/keep_backup (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/keep_backup (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile/keep_backup (Argument) run_mdata/train/machine[BohriumContext]/remote_profile/keep_backup (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/keep_backup (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile/keep_backup (Argument) key_filename: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/key_filename (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/key_filename (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/key_filename (Argument) run_mdata/train/machine[SSHContext]/remote_profile/key_filename (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/key_filename (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/key_filename (Argument) keywords: run_jdata[fp_style=gaussian]/fp_params/keywords (Argument) simplify_jdata[gaussian]/fp_params/keywords (Argument) keywords_high_multiplicity: run_jdata[fp_style=gaussian]/fp_params/keywords_high_multiplicity (Argument) simplify_jdata[gaussian]/fp_params/keywords_high_multiplicity (Argument) kspacing: run_jdata[fp_style=siesta]/fp_params/kspacing (Argument) kwargs: init_bulk_mdata/fp/resources[Bohrium]/kwargs (Argument) init_bulk_mdata/fp/resources[DistributedShell]/kwargs (Argument) init_bulk_mdata/fp/resources[LSF]/kwargs (Argument) init_bulk_mdata/fp/resources[PBS]/kwargs (Argument) init_bulk_mdata/fp/resources[Shell]/kwargs (Argument) init_bulk_mdata/fp/resources[Slurm]/kwargs (Argument) init_bulk_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) init_bulk_mdata/fp/resources[Torque]/kwargs (Argument) init_reaction_mdata/build/resources[Bohrium]/kwargs (Argument) init_reaction_mdata/build/resources[DistributedShell]/kwargs (Argument) init_reaction_mdata/build/resources[LSF]/kwargs (Argument) init_reaction_mdata/build/resources[PBS]/kwargs (Argument) init_reaction_mdata/build/resources[Shell]/kwargs (Argument) init_reaction_mdata/build/resources[Slurm]/kwargs (Argument) init_reaction_mdata/build/resources[SlurmJobArray]/kwargs (Argument) init_reaction_mdata/build/resources[Torque]/kwargs (Argument) init_reaction_mdata/fp/resources[Bohrium]/kwargs (Argument) init_reaction_mdata/fp/resources[DistributedShell]/kwargs (Argument) init_reaction_mdata/fp/resources[LSF]/kwargs (Argument) init_reaction_mdata/fp/resources[PBS]/kwargs (Argument) init_reaction_mdata/fp/resources[Shell]/kwargs (Argument) init_reaction_mdata/fp/resources[Slurm]/kwargs (Argument) init_reaction_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) init_reaction_mdata/fp/resources[Torque]/kwargs (Argument) init_reaction_mdata/reaxff/resources[Bohrium]/kwargs (Argument) init_reaction_mdata/reaxff/resources[DistributedShell]/kwargs (Argument) init_reaction_mdata/reaxff/resources[LSF]/kwargs (Argument) init_reaction_mdata/reaxff/resources[PBS]/kwargs (Argument) init_reaction_mdata/reaxff/resources[Shell]/kwargs (Argument) init_reaction_mdata/reaxff/resources[Slurm]/kwargs (Argument) init_reaction_mdata/reaxff/resources[SlurmJobArray]/kwargs (Argument) init_reaction_mdata/reaxff/resources[Torque]/kwargs (Argument) init_surf_mdata/fp/resources[Bohrium]/kwargs (Argument) init_surf_mdata/fp/resources[DistributedShell]/kwargs (Argument) init_surf_mdata/fp/resources[LSF]/kwargs (Argument) init_surf_mdata/fp/resources[PBS]/kwargs (Argument) init_surf_mdata/fp/resources[Shell]/kwargs (Argument) init_surf_mdata/fp/resources[Slurm]/kwargs (Argument) init_surf_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) init_surf_mdata/fp/resources[Torque]/kwargs (Argument) run_mdata/fp/resources[Bohrium]/kwargs (Argument) run_mdata/fp/resources[DistributedShell]/kwargs (Argument) run_mdata/fp/resources[LSF]/kwargs (Argument) run_mdata/fp/resources[PBS]/kwargs (Argument) run_mdata/fp/resources[Shell]/kwargs (Argument) run_mdata/fp/resources[Slurm]/kwargs (Argument) run_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) run_mdata/fp/resources[Torque]/kwargs (Argument) run_mdata/model_devi/resources[Bohrium]/kwargs (Argument) run_mdata/model_devi/resources[DistributedShell]/kwargs (Argument) run_mdata/model_devi/resources[LSF]/kwargs (Argument) run_mdata/model_devi/resources[PBS]/kwargs (Argument) run_mdata/model_devi/resources[Shell]/kwargs (Argument) run_mdata/model_devi/resources[Slurm]/kwargs (Argument) run_mdata/model_devi/resources[SlurmJobArray]/kwargs (Argument) run_mdata/model_devi/resources[Torque]/kwargs (Argument) run_mdata/train/resources[Bohrium]/kwargs (Argument) run_mdata/train/resources[DistributedShell]/kwargs (Argument) run_mdata/train/resources[LSF]/kwargs (Argument) run_mdata/train/resources[PBS]/kwargs (Argument) run_mdata/train/resources[Shell]/kwargs (Argument) run_mdata/train/resources[Slurm]/kwargs (Argument) run_mdata/train/resources[SlurmJobArray]/kwargs (Argument) run_mdata/train/resources[Torque]/kwargs (Argument) simplify_mdata/fp/resources[Bohrium]/kwargs (Argument) simplify_mdata/fp/resources[DistributedShell]/kwargs (Argument) simplify_mdata/fp/resources[LSF]/kwargs (Argument) simplify_mdata/fp/resources[PBS]/kwargs (Argument) simplify_mdata/fp/resources[Shell]/kwargs (Argument) simplify_mdata/fp/resources[Slurm]/kwargs (Argument) simplify_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) simplify_mdata/fp/resources[Torque]/kwargs (Argument) simplify_mdata/model_devi/resources[Bohrium]/kwargs (Argument) simplify_mdata/model_devi/resources[DistributedShell]/kwargs (Argument) simplify_mdata/model_devi/resources[LSF]/kwargs (Argument) simplify_mdata/model_devi/resources[PBS]/kwargs (Argument) simplify_mdata/model_devi/resources[Shell]/kwargs (Argument) simplify_mdata/model_devi/resources[Slurm]/kwargs (Argument) simplify_mdata/model_devi/resources[SlurmJobArray]/kwargs (Argument) simplify_mdata/model_devi/resources[Torque]/kwargs (Argument) simplify_mdata/train/resources[Bohrium]/kwargs (Argument) simplify_mdata/train/resources[DistributedShell]/kwargs (Argument) simplify_mdata/train/resources[LSF]/kwargs (Argument) simplify_mdata/train/resources[PBS]/kwargs (Argument) simplify_mdata/train/resources[Shell]/kwargs (Argument) simplify_mdata/train/resources[Slurm]/kwargs (Argument) simplify_mdata/train/resources[SlurmJobArray]/kwargs (Argument) simplify_mdata/train/resources[Torque]/kwargs (Argument)

L

labeled: simplify_jdata/labeled (Argument) Lammps (class in dpgen.auto_test.Lammps) latt: init_surf_jdata/latt (Argument) layer_numb: init_surf_jdata/layer_numb (Argument) Li4p() (in module dpgen.auto_test.lib.mfp_eosfit) link_fp_input() (in module dpgen.data.reaction) link_pp_files() (in module dpgen.tools.relabel) link_reaxff() (in module dpgen.data.reaction) link_trj() (in module dpgen.data.reaction) lmp: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat/lmp (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/template/lmp (Argument) lmpbox2box() (in module dpgen.auto_test.lib.lmp) local_root: init_bulk_mdata/fp/machine/local_root (Argument) init_reaction_mdata/build/machine/local_root (Argument) init_reaction_mdata/fp/machine/local_root (Argument) init_reaction_mdata/reaxff/machine/local_root (Argument) init_surf_mdata/fp/machine/local_root (Argument) run_mdata/fp/machine/local_root (Argument) run_mdata/model_devi/machine/local_root (Argument) run_mdata/train/machine/local_root (Argument) simplify_mdata/fp/machine/local_root (Argument) simplify_mdata/model_devi/machine/local_root (Argument) simplify_mdata/train/machine/local_root (Argument)

LOG4() (in module dpgen.auto_test.lib.mfp_eosfit) LOG5() (in module dpgen.auto_test.lib.mfp_eosfit) log_iter() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) log_task() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) look_for_keys: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/look_for_keys (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/look_for_keys (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/look_for_keys (Argument) run_mdata/train/machine[SSHContext]/remote_profile/look_for_keys (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/look_for_keys (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/look_for_keys (Argument) low_level: run_jdata[model_devi_engine=amber]/low_level (Argument) low_level_mdin: run_jdata[fp_style=amber/diff]/fp_params/low_level_mdin (Argument) lsqfit_eos() (in module dpgen.auto_test.lib.mfp_eosfit)

M

machine: init_bulk_mdata/fp/machine (Argument) init_reaction_mdata/build/machine (Argument) init_reaction_mdata/fp/machine (Argument) init_reaction_mdata/reaxff/machine (Argument) init_surf_mdata/fp/machine (Argument) run_mdata/fp/machine (Argument) run_mdata/model_devi/machine (Argument) run_mdata/train/machine (Argument) simplify_mdata/fp/machine (Argument) simplify_mdata/model_devi/machine (Argument) simplify_mdata/train/machine (Argument) main() (in module dpgen.main) main_parser() (in module dpgen.main) make_abacus_md() (in module dpgen.data.gen) make_abacus_relax() (in module dpgen.data.gen) make_abacus_scf_input() (in module dpgen.generator.lib.abacus_scf) make_abacus_scf_kpt() (in module dpgen.generator.lib.abacus_scf) make_abacus_scf_stru() (in module dpgen.generator.lib.abacus_scf) make_calculator() (in module dpgen.auto_test.calculator) make_calypso_input() (in module dpgen.generator.lib.make_calypso) make_combines() (in module dpgen.data.gen) (in module dpgen.data.surf) make_confs() (dpgen.auto_test.Elastic.Elastic method) (dpgen.auto_test.EOS.EOS method) (dpgen.auto_test.Gamma.Gamma method) (dpgen.auto_test.Interstitial.Interstitial method) (dpgen.auto_test.Property.Property method) (dpgen.auto_test.Surface.Surface method) (dpgen.auto_test.Vacancy.Vacancy method) make_cp2k_input() (in module dpgen.generator.lib.cp2k) make_cp2k_input_from_external() (in module dpgen.generator.lib.cp2k) make_cp2k_xyz() (in module dpgen.generator.lib.cp2k) make_equi() (in module dpgen.auto_test.common_equi) make_fp() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) make_fp_abacus_scf() (in module dpgen.generator.run) make_fp_amber_diff() (in module dpgen.generator.run) make_fp_calculation() (in module dpgen.simplify.simplify) make_fp_configs() (in module dpgen.simplify.simplify) make_fp_cp2k() (in module dpgen.generator.run) make_fp_gaussian() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) make_fp_labeled() (in module dpgen.simplify.simplify) make_fp_pwmat() (in module dpgen.generator.run) make_fp_pwscf() (in module dpgen.generator.run) make_fp_siesta() (in module dpgen.generator.run) make_fp_task_name() (in module dpgen.generator.run) make_fp_vasp() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) make_fp_vasp_cp_cvasp() (in module dpgen.generator.run) make_fp_vasp_incar() (in module dpgen.generator.run) make_fp_vasp_kp() (in module dpgen.generator.run) make_gaussian_input() (in module dpgen.generator.lib.gaussian) make_input_file() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.Task.Task method) (dpgen.auto_test.VASP.VASP method) make_iter_name() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) make_kspacing_kpoints() (in module dpgen.auto_test.lib.vasp) make_kspacing_kpoints_stru() (in module dpgen.generator.lib.abacus_scf) make_kspacing_kpt() (in module dpgen.auto_test.lib.abacus) make_lammps_elastic() (in module dpgen.auto_test.lib.lammps) make_lammps_equi() (in module dpgen.auto_test.lib.lammps) make_lammps_eval() (in module dpgen.auto_test.lib.lammps) make_lammps_input() (in module dpgen.generator.lib.lammps) make_lammps_phonon() (in module dpgen.auto_test.lib.lammps) make_lammps_press_relax() (in module dpgen.auto_test.lib.lammps) make_lmp() (in module dpgen.data.reaction) make_model_devi() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) make_model_devi_conf_name() (in module dpgen.generator.run) make_model_devi_task_name() (in module dpgen.generator.run) make_path_mp() (in module dpgen.auto_test.gen_confs) make_potential_files() (dpgen.auto_test.ABACUS.ABACUS method) (dpgen.auto_test.Lammps.Lammps method) (dpgen.auto_test.Task.Task method) (dpgen.auto_test.VASP.VASP method) make_property() (in module dpgen.auto_test.common_prop) make_property_instance() (in module dpgen.auto_test.common_prop) make_pwmat_input() (in module dpgen.generator.run) make_pwmat_input_dict() (in module dpgen.generator.lib.pwmat) make_pwmat_input_user_dict() (in module dpgen.generator.lib.pwmat) make_pwscf() (in module dpgen.tools.relabel) make_pwscf_01_runctrl_dict() (in module dpgen.generator.lib.pwscf) make_pwscf_input() (in module dpgen.auto_test.lib.pwscf) (in module dpgen.generator.lib.pwscf) make_refine() (in module dpgen.auto_test.refine) make_repro() (in module dpgen.auto_test.reproduce) make_scale() (in module dpgen.data.gen) (in module dpgen.data.surf) make_scale_ABACUS() (in module dpgen.data.gen) make_siesta() (in module dpgen.tools.relabel) make_siesta_input() (in module dpgen.auto_test.lib.siesta) (in module dpgen.generator.lib.siesta) make_submission() (in module dpgen.dispatcher.Dispatcher) make_submission_compat() (in module dpgen.dispatcher.Dispatcher) make_super_cell() (in module dpgen.data.gen) make_super_cell_ABACUS() (in module dpgen.data.gen) make_super_cell_poscar() (in module dpgen.data.gen) make_super_cell_pymatgen() (in module dpgen.data.surf) make_super_cell_STRU() (in module dpgen.data.gen) make_supercell_abacus() (in module dpgen.generator.lib.abacus_scf) make_train() (in module dpgen.generator.run) make_unit_cell() (in module dpgen.data.gen) (in module dpgen.data.surf) make_unit_cell_ABACUS() (in module dpgen.data.gen) make_vasp() (in module dpgen.tools.relabel) make_vasp_incar() (in module dpgen.generator.run) (in module dpgen.tools.relabel) make_vasp_incar_ele_temp() (in module dpgen.generator.run) make_vasp_incar_user_dict() (in module dpgen.generator.lib.vasp) make_vasp_kpoints() (in module dpgen.auto_test.lib.vasp) make_vasp_kpoints_from_incar() (in module dpgen.auto_test.lib.vasp) make_vasp_md() (in module dpgen.data.gen) make_vasp_phonon_incar() (in module dpgen.auto_test.lib.vasp) make_vasp_relax() (in module dpgen.data.gen) (in module dpgen.data.surf) make_vasp_relax_incar() (in module dpgen.auto_test.lib.vasp) make_vasp_static_incar() (in module dpgen.auto_test.lib.vasp) make_work_path() (in module dpgen.auto_test.lib.util) mass_map: run_jdata/mass_map (Argument) simplify_jdata/mass_map (Argument) mBM4() (in module dpgen.auto_test.lib.mfp_eosfit) mBM4poly() (in module dpgen.auto_test.lib.mfp_eosfit) mBM5() (in module dpgen.auto_test.lib.mfp_eosfit) mBM5poly() (in module dpgen.auto_test.lib.mfp_eosfit) md_incar: init_bulk_jdata/md_incar (Argument) md_kpt: init_bulk_jdata[ABACUS]/md_kpt (Argument) md_nstep: init_bulk_jdata/md_nstep (Argument) mdata_arginfo() (in module dpgen.dispatcher.Dispatcher) mdin: run_jdata[model_devi_engine=amber]/mdin (Argument) mdin_prefix: run_jdata[model_devi_engine=amber]/mdin_prefix (Argument) mid_point: init_surf_jdata/mid_point (Argument) mie() (in module dpgen.auto_test.lib.mfp_eosfit) mie_simple() (in module dpgen.auto_test.lib.mfp_eosfit) millers: init_surf_jdata/millers (Argument) mixingWeight: run_jdata[fp_style=siesta]/fp_params/mixingWeight (Argument) model_devi: run_mdata/model_devi (Argument) simplify_mdata/model_devi (Argument) model_devi_activation_func: run_jdata/model_devi_activation_func (Argument) simplify_jdata/model_devi_activation_func (Argument) model_devi_adapt_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_adapt_trust_lo (Argument) model_devi_amber_args() (in module dpgen.generator.arginfo) model_devi_args() (in module dpgen.generator.arginfo) model_devi_clean_traj: run_jdata[model_devi_engine=lammps]/model_devi_clean_traj (Argument) model_devi_dt: run_jdata[model_devi_engine=lammps]/model_devi_dt (Argument) model_devi_engine: run_jdata/model_devi_engine (Argument) model_devi_f_avg_relative: run_jdata[model_devi_engine=lammps]/model_devi_f_avg_relative (Argument) model_devi_f_trust_hi: run_jdata[model_devi_engine=amber]/model_devi_f_trust_hi (Argument) run_jdata[model_devi_engine=lammps]/model_devi_f_trust_hi (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_f_trust_hi (Argument) simplify_jdata/model_devi_f_trust_hi (Argument)

model_devi_f_trust_lo: run_jdata[model_devi_engine=amber]/model_devi_f_trust_lo (Argument) run_jdata[model_devi_engine=lammps]/model_devi_f_trust_lo (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_f_trust_lo (Argument) simplify_jdata/model_devi_f_trust_lo (Argument) model_devi_jobs: run_jdata[model_devi_engine=amber]/model_devi_jobs (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs (Argument) model_devi_jobs_args() (in module dpgen.generator.arginfo) model_devi_jobs_rev_mat_args() (in module dpgen.generator.arginfo) model_devi_jobs_template_args() (in module dpgen.generator.arginfo) model_devi_lmp_args() (in module dpgen.generator.arginfo) model_devi_merge_traj: run_jdata[model_devi_engine=lammps]/model_devi_merge_traj (Argument) model_devi_nopbc: run_jdata[model_devi_engine=lammps]/model_devi_nopbc (Argument) model_devi_numb_candi_f: run_jdata[model_devi_engine=lammps]/model_devi_numb_candi_f (Argument) model_devi_numb_candi_v: run_jdata[model_devi_engine=lammps]/model_devi_numb_candi_v (Argument) model_devi_perc_candi_f: run_jdata[model_devi_engine=lammps]/model_devi_perc_candi_f (Argument) model_devi_perc_candi_v: run_jdata[model_devi_engine=lammps]/model_devi_perc_candi_v (Argument) model_devi_plumed: run_jdata[model_devi_engine=lammps]/model_devi_plumed (Argument) model_devi_plumed_path: run_jdata[model_devi_engine=lammps]/model_devi_plumed_path (Argument) model_devi_skip: run_jdata[model_devi_engine=lammps]/model_devi_skip (Argument) model_devi_v_trust_hi: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_v_trust_hi (Argument) run_jdata[model_devi_engine=lammps]/model_devi_v_trust_hi (Argument) model_devi_v_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_v_trust_lo (Argument) run_jdata[model_devi_engine=lammps]/model_devi_v_trust_lo (Argument) modify_input() (dpgen.auto_test.ABACUS.ABACUS method) modify_stru_path() (in module dpgen.auto_test.lib.abacus) module dpgen dpgen.arginfo dpgen.auto_test dpgen.auto_test.ABACUS dpgen.auto_test.calculator dpgen.auto_test.common_equi dpgen.auto_test.common_prop dpgen.auto_test.Elastic dpgen.auto_test.EOS dpgen.auto_test.Gamma dpgen.auto_test.gen_confs dpgen.auto_test.Interstitial dpgen.auto_test.Lammps dpgen.auto_test.lib dpgen.auto_test.lib.abacus dpgen.auto_test.lib.crys dpgen.auto_test.lib.lammps dpgen.auto_test.lib.lmp dpgen.auto_test.lib.mfp_eosfit dpgen.auto_test.lib.pwscf dpgen.auto_test.lib.siesta dpgen.auto_test.lib.util dpgen.auto_test.lib.utils dpgen.auto_test.lib.vasp dpgen.auto_test.mpdb dpgen.auto_test.Property dpgen.auto_test.refine dpgen.auto_test.reproduce dpgen.auto_test.run dpgen.auto_test.Surface dpgen.auto_test.Task dpgen.auto_test.Vacancy dpgen.auto_test.VASP dpgen.collect dpgen.collect.collect dpgen.data dpgen.data.arginfo dpgen.data.gen dpgen.data.reaction dpgen.data.surf dpgen.data.tools dpgen.data.tools.bcc dpgen.data.tools.cessp2force_lin dpgen.data.tools.create_random_disturb dpgen.data.tools.diamond dpgen.data.tools.fcc dpgen.data.tools.hcp dpgen.data.tools.io_lammps dpgen.data.tools.sc dpgen.database dpgen.database.entry dpgen.database.run dpgen.database.vasp dpgen.dispatcher dpgen.dispatcher.Dispatcher dpgen.generator dpgen.generator.arginfo dpgen.generator.lib dpgen.generator.lib.abacus_scf dpgen.generator.lib.cp2k dpgen.generator.lib.cvasp dpgen.generator.lib.ele_temp dpgen.generator.lib.gaussian dpgen.generator.lib.lammps dpgen.generator.lib.make_calypso dpgen.generator.lib.parse_calypso dpgen.generator.lib.pwmat dpgen.generator.lib.pwscf dpgen.generator.lib.run_calypso dpgen.generator.lib.siesta dpgen.generator.lib.utils dpgen.generator.lib.vasp dpgen.generator.run dpgen.main dpgen.remote dpgen.remote.decide_machine dpgen.simplify dpgen.simplify.arginfo dpgen.simplify.simplify dpgen.tools dpgen.tools.auto_gen_param dpgen.tools.collect_data dpgen.tools.relabel dpgen.tools.run_report dpgen.tools.stat_iter dpgen.tools.stat_sys dpgen.tools.stat_time dpgen.util module_list: init_bulk_mdata/fp/resources/module_list (Argument) init_reaction_mdata/build/resources/module_list (Argument) init_reaction_mdata/fp/resources/module_list (Argument) init_reaction_mdata/reaxff/resources/module_list (Argument) init_surf_mdata/fp/resources/module_list (Argument) run_mdata/fp/resources/module_list (Argument) run_mdata/model_devi/resources/module_list (Argument) run_mdata/train/resources/module_list (Argument) simplify_mdata/fp/resources/module_list (Argument) simplify_mdata/model_devi/resources/module_list (Argument) simplify_mdata/train/resources/module_list (Argument) module_purge: init_bulk_mdata/fp/resources/module_purge (Argument) init_reaction_mdata/build/resources/module_purge (Argument) init_reaction_mdata/fp/resources/module_purge (Argument) init_reaction_mdata/reaxff/resources/module_purge (Argument) init_surf_mdata/fp/resources/module_purge (Argument) run_mdata/fp/resources/module_purge (Argument) run_mdata/model_devi/resources/module_purge (Argument) run_mdata/train/resources/module_purge (Argument) simplify_mdata/fp/resources/module_purge (Argument) simplify_mdata/model_devi/resources/module_purge (Argument) simplify_mdata/train/resources/module_purge (Argument) module_unload_list: init_bulk_mdata/fp/resources/module_unload_list (Argument) init_reaction_mdata/build/resources/module_unload_list (Argument) init_reaction_mdata/fp/resources/module_unload_list (Argument) init_reaction_mdata/reaxff/resources/module_unload_list (Argument) init_surf_mdata/fp/resources/module_unload_list (Argument) run_mdata/fp/resources/module_unload_list (Argument) run_mdata/model_devi/resources/module_unload_list (Argument) run_mdata/train/resources/module_unload_list (Argument) simplify_mdata/fp/resources/module_unload_list (Argument) simplify_mdata/model_devi/resources/module_unload_list (Argument) simplify_mdata/train/resources/module_unload_list (Argument) morse() (in module dpgen.auto_test.lib.mfp_eosfit) morse_3p() (in module dpgen.auto_test.lib.mfp_eosfit) morse_6p() (in module dpgen.auto_test.lib.mfp_eosfit) morse_AB() (in module dpgen.auto_test.lib.mfp_eosfit) multiplicity: run_jdata[fp_style=gaussian]/fp_params/multiplicity (Argument) simplify_jdata[gaussian]/fp_params/multiplicity (Argument) murnaghan() (in module dpgen.auto_test.lib.mfp_eosfit)

N

NBandsEsti (class in dpgen.generator.lib.ele_temp) neidelay: run_jdata[model_devi_engine=lammps]/model_devi_jobs/neidelay (Argument) normalize() (in module dpgen.util) nproc: run_jdata[fp_style=gaussian]/fp_params/nproc (Argument) simplify_jdata[gaussian]/fp_params/nproc (Argument) nstep: init_reaction_jdata/reaxff/nstep (Argument) nsteps: run_jdata[model_devi_engine=amber]/nsteps (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/nsteps (Argument) numb_atoms() (in module dpgen.data.tools.bcc) (in module dpgen.data.tools.diamond) (in module dpgen.data.tools.fcc) (in module dpgen.data.tools.hcp) (in module dpgen.data.tools.sc)

numb_models: run_jdata/numb_models (Argument) simplify_jdata/numb_models (Argument) number_element (dpgen.database.entry.Entry property) number_node: init_bulk_mdata/fp/resources/number_node (Argument) init_reaction_mdata/build/resources/number_node (Argument) init_reaction_mdata/fp/resources/number_node (Argument) init_reaction_mdata/reaxff/resources/number_node (Argument) init_surf_mdata/fp/resources/number_node (Argument) run_mdata/fp/resources/number_node (Argument) run_mdata/model_devi/resources/number_node (Argument) run_mdata/train/resources/number_node (Argument) simplify_mdata/fp/resources/number_node (Argument) simplify_mdata/model_devi/resources/number_node (Argument) simplify_mdata/train/resources/number_node (Argument) NumberPulay: run_jdata[fp_style=siesta]/fp_params/NumberPulay (Argument)

O

one_h5: run_jdata/one_h5 (Argument) simplify_jdata/one_h5 (Argument)

out_dir_name() (in module dpgen.data.gen) (in module dpgen.data.surf) OutcarItemError

P

para_deg: init_bulk_mdata/fp/resources/para_deg (Argument) init_reaction_mdata/build/resources/para_deg (Argument) init_reaction_mdata/fp/resources/para_deg (Argument) init_reaction_mdata/reaxff/resources/para_deg (Argument) init_surf_mdata/fp/resources/para_deg (Argument) run_mdata/fp/resources/para_deg (Argument) run_mdata/model_devi/resources/para_deg (Argument) run_mdata/train/resources/para_deg (Argument) simplify_mdata/fp/resources/para_deg (Argument) simplify_mdata/model_devi/resources/para_deg (Argument) simplify_mdata/train/resources/para_deg (Argument) parm7: run_jdata[model_devi_engine=amber]/parm7 (Argument) parm7_prefix: run_jdata[model_devi_engine=amber]/parm7_prefix (Argument) parse_argument() (in module dpgen.auto_test.lib.mfp_eosfit) parse_cur_job() (in module dpgen.generator.run) parse_cur_job_revmat() (in module dpgen.generator.run) parse_cur_job_sys_revmat() (in module dpgen.generator.run) Parser() (in module dpgen.data.tools.cessp2force_lin) parsing_gaussian() (in module dpgen.database.run) parsing_pwscf() (in module dpgen.database.run) parsing_vasp() (in module dpgen.database.run) passphrase: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/passphrase (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/passphrase (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/passphrase (Argument) run_mdata/train/machine[SSHContext]/remote_profile/passphrase (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/passphrase (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/passphrase (Argument) password: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) init_bulk_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile/password (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/password (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/password (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/password (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile/password (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/password (Argument) run_mdata/train/machine[BohriumContext]/remote_profile/password (Argument) run_mdata/train/machine[SSHContext]/remote_profile/password (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/password (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/password (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile/password (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/password (Argument) pert_atom: init_bulk_jdata/pert_atom (Argument) init_surf_jdata/pert_atom (Argument) pert_box: init_bulk_jdata/pert_box (Argument) init_surf_jdata/pert_box (Argument) pert_numb: init_bulk_jdata/pert_numb (Argument) init_surf_jdata/pert_numb (Argument) pert_scaled() (in module dpgen.data.gen) (in module dpgen.data.surf) perturb_xz() (in module dpgen.auto_test.lib.vasp) pick_data: simplify_jdata/pick_data (Argument) place_element() (in module dpgen.data.gen) (in module dpgen.data.surf) place_element_ABACUS() (in module dpgen.data.gen) plm: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat/plm (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/template/plm (Argument) port: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/port (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/port (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/port (Argument) run_mdata/train/machine[SSHContext]/remote_profile/port (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/port (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/port (Argument)

poscar2stru() (in module dpgen.auto_test.lib.abacus) poscar_ele() (in module dpgen.data.gen) (in module dpgen.data.surf) poscar_elong() (in module dpgen.data.surf) poscar_from_last_dump() (in module dpgen.auto_test.lib.lammps) poscar_natoms() (in module dpgen.auto_test.lib.vasp) (in module dpgen.data.gen) (in module dpgen.data.surf) (in module dpgen.generator.run) poscar_scale() (in module dpgen.auto_test.lib.vasp) (in module dpgen.data.gen) (in module dpgen.data.surf) poscar_scale_abacus() (in module dpgen.data.gen) poscar_scale_cartesian() (in module dpgen.data.gen) (in module dpgen.data.surf) poscar_scale_direct() (in module dpgen.data.gen) (in module dpgen.data.surf) poscar_shuffle() (in module dpgen.data.gen) (in module dpgen.data.surf) (in module dpgen.generator.run) poscar_to_conf() (in module dpgen.generator.run) poscar_unit() (in module dpgen.data.tools.bcc) (in module dpgen.data.tools.diamond) (in module dpgen.data.tools.fcc) (in module dpgen.data.tools.hcp) (in module dpgen.data.tools.sc) poscar_vol() (in module dpgen.auto_test.lib.vasp) post_equi() (in module dpgen.auto_test.common_equi) post_fp() (in module dpgen.generator.run) post_fp_abacus_scf() (in module dpgen.generator.run) post_fp_amber_diff() (in module dpgen.generator.run) post_fp_check_fail() (in module dpgen.generator.run) post_fp_cp2k() (in module dpgen.generator.run) post_fp_gaussian() (in module dpgen.generator.run) post_fp_pwmat() (in module dpgen.generator.run) post_fp_pwscf() (in module dpgen.generator.run) post_fp_siesta() (in module dpgen.generator.run) post_fp_vasp() (in module dpgen.generator.run) post_model_devi() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) post_process() (dpgen.auto_test.Elastic.Elastic method) (dpgen.auto_test.EOS.EOS method) (dpgen.auto_test.Gamma.Gamma method) (dpgen.auto_test.Interstitial.Interstitial method) (dpgen.auto_test.Property.Property method) (dpgen.auto_test.Surface.Surface method) (dpgen.auto_test.Vacancy.Vacancy method) post_property() (in module dpgen.auto_test.common_prop) post_repro() (in module dpgen.auto_test.reproduce) post_train() (in module dpgen.generator.run) potcars: init_bulk_jdata/potcars (Argument) init_surf_jdata/potcars (Argument) predict() (dpgen.generator.lib.ele_temp.NBandsEsti method) prepend_script: init_bulk_mdata/fp/resources/prepend_script (Argument) init_reaction_mdata/build/resources/prepend_script (Argument) init_reaction_mdata/fp/resources/prepend_script (Argument) init_reaction_mdata/reaxff/resources/prepend_script (Argument) init_surf_mdata/fp/resources/prepend_script (Argument) run_mdata/fp/resources/prepend_script (Argument) run_mdata/model_devi/resources/prepend_script (Argument) run_mdata/train/resources/prepend_script (Argument) simplify_mdata/fp/resources/prepend_script (Argument) simplify_mdata/model_devi/resources/prepend_script (Argument) simplify_mdata/train/resources/prepend_script (Argument) press: run_jdata[model_devi_engine=lammps]/model_devi_jobs/press (Argument) process_outcar_file_v5_dev() (in module dpgen.data.tools.cessp2force_lin) program_id: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile/program_id (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile/program_id (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile/program_id (Argument) run_mdata/train/machine[BohriumContext]/remote_profile/program_id (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/program_id (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile/program_id (Argument) Property (class in dpgen.auto_test.Property)

Q

qm_charge: run_jdata[model_devi_engine=amber]/qm_charge (Argument) qm_region: run_jdata[model_devi_engine=amber]/qm_region (Argument) qmkeywords: init_reaction_jdata/qmkeywords (Argument) queue_name: init_bulk_mdata/fp/resources/queue_name (Argument) init_reaction_mdata/build/resources/queue_name (Argument) init_reaction_mdata/fp/resources/queue_name (Argument) init_reaction_mdata/reaxff/resources/queue_name (Argument) init_surf_mdata/fp/resources/queue_name (Argument) run_mdata/fp/resources/queue_name (Argument) run_mdata/model_devi/resources/queue_name (Argument) run_mdata/train/resources/queue_name (Argument) simplify_mdata/fp/resources/queue_name (Argument) simplify_mdata/model_devi/resources/queue_name (Argument) simplify_mdata/train/resources/queue_name (Argument)

R

r: run_jdata[model_devi_engine=amber]/r (Argument) random_range() (in module dpgen.data.tools.create_random_disturb) RandomDisturbParser() (in module dpgen.data.tools.create_random_disturb) ratio_failed: run_jdata[fp_style=cp2k]/ratio_failed (Argument) run_jdata[fp_style=gaussian]/ratio_failed (Argument) run_jdata[fp_style=vasp]/ratio_failed (Argument) simplify_jdata[gaussian]/ratio_failed (Argument) simplify_jdata[vasp]/ratio_failed (Argument) ratio_unfinished: init_bulk_mdata/fp/resources/strategy/ratio_unfinished (Argument) init_reaction_mdata/build/resources/strategy/ratio_unfinished (Argument) init_reaction_mdata/fp/resources/strategy/ratio_unfinished (Argument) init_reaction_mdata/reaxff/resources/strategy/ratio_unfinished (Argument) init_surf_mdata/fp/resources/strategy/ratio_unfinished (Argument) run_mdata/fp/resources/strategy/ratio_unfinished (Argument) run_mdata/model_devi/resources/strategy/ratio_unfinished (Argument) run_mdata/train/resources/strategy/ratio_unfinished (Argument) simplify_mdata/fp/resources/strategy/ratio_unfinished (Argument) simplify_mdata/model_devi/resources/strategy/ratio_unfinished (Argument) simplify_mdata/train/resources/strategy/ratio_unfinished (Argument) rBM4() (in module dpgen.auto_test.lib.mfp_eosfit) rBM4_pv() (in module dpgen.auto_test.lib.mfp_eosfit) rBM5() (in module dpgen.auto_test.lib.mfp_eosfit) rBM5_pv() (in module dpgen.auto_test.lib.mfp_eosfit) read_ve() (in module dpgen.auto_test.lib.mfp_eosfit) read_velp() (in module dpgen.auto_test.lib.mfp_eosfit) read_vlp() (in module dpgen.auto_test.lib.mfp_eosfit) reaxff: init_reaction_jdata/reaxff (Argument) init_reaction_mdata/reaxff (Argument) reciprocal_box() (in module dpgen.auto_test.lib.vasp) record_iter() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) register_iteration() (dpgen.tools.auto_gen_param.Iteration class method) register_sub_iteartion() (dpgen.tools.auto_gen_param.Iteration class method) register_sub_system() (dpgen.tools.auto_gen_param.System class method) register_system() (dpgen.tools.auto_gen_param.System class method) regulate_poscar() (in module dpgen.auto_test.lib.vasp) relax_incar: init_bulk_jdata/relax_incar (Argument) init_surf_jdata/relax_incar (Argument) relax_kpt: init_bulk_jdata[ABACUS]/relax_kpt (Argument) remote_profile: init_bulk_mdata/fp/machine[BohriumContext]/remote_profile (Argument) init_bulk_mdata/fp/machine[HDFSContext]/remote_profile (Argument) init_bulk_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) init_bulk_mdata/fp/machine[LocalContext]/remote_profile (Argument) init_bulk_mdata/fp/machine[SSHContext]/remote_profile (Argument) init_reaction_mdata/build/machine[BohriumContext]/remote_profile (Argument) init_reaction_mdata/build/machine[HDFSContext]/remote_profile (Argument) init_reaction_mdata/build/machine[LazyLocalContext]/remote_profile (Argument) init_reaction_mdata/build/machine[LocalContext]/remote_profile (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile (Argument) init_reaction_mdata/fp/machine[BohriumContext]/remote_profile (Argument) init_reaction_mdata/fp/machine[HDFSContext]/remote_profile (Argument) init_reaction_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) init_reaction_mdata/fp/machine[LocalContext]/remote_profile (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile (Argument) init_reaction_mdata/reaxff/machine[BohriumContext]/remote_profile (Argument) init_reaction_mdata/reaxff/machine[HDFSContext]/remote_profile (Argument) init_reaction_mdata/reaxff/machine[LazyLocalContext]/remote_profile (Argument) init_reaction_mdata/reaxff/machine[LocalContext]/remote_profile (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile (Argument) init_surf_mdata/fp/machine[BohriumContext]/remote_profile (Argument) init_surf_mdata/fp/machine[HDFSContext]/remote_profile (Argument) init_surf_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) init_surf_mdata/fp/machine[LocalContext]/remote_profile (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile (Argument) run_mdata/fp/machine[BohriumContext]/remote_profile (Argument) run_mdata/fp/machine[HDFSContext]/remote_profile (Argument) run_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) run_mdata/fp/machine[LocalContext]/remote_profile (Argument) run_mdata/fp/machine[SSHContext]/remote_profile (Argument) run_mdata/model_devi/machine[BohriumContext]/remote_profile (Argument) run_mdata/model_devi/machine[HDFSContext]/remote_profile (Argument) run_mdata/model_devi/machine[LazyLocalContext]/remote_profile (Argument) run_mdata/model_devi/machine[LocalContext]/remote_profile (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile (Argument) run_mdata/train/machine[BohriumContext]/remote_profile (Argument) run_mdata/train/machine[HDFSContext]/remote_profile (Argument) run_mdata/train/machine[LazyLocalContext]/remote_profile (Argument) run_mdata/train/machine[LocalContext]/remote_profile (Argument) run_mdata/train/machine[SSHContext]/remote_profile (Argument) simplify_mdata/fp/machine[BohriumContext]/remote_profile (Argument) simplify_mdata/fp/machine[HDFSContext]/remote_profile (Argument) simplify_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) simplify_mdata/fp/machine[LocalContext]/remote_profile (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile (Argument) simplify_mdata/model_devi/machine[BohriumContext]/remote_profile (Argument) simplify_mdata/model_devi/machine[HDFSContext]/remote_profile (Argument) simplify_mdata/model_devi/machine[LazyLocalContext]/remote_profile (Argument) simplify_mdata/model_devi/machine[LocalContext]/remote_profile (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile (Argument) simplify_mdata/train/machine[BohriumContext]/remote_profile (Argument) simplify_mdata/train/machine[HDFSContext]/remote_profile (Argument) simplify_mdata/train/machine[LazyLocalContext]/remote_profile (Argument) simplify_mdata/train/machine[LocalContext]/remote_profile (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile (Argument) remote_root: init_bulk_mdata/fp/machine/remote_root (Argument) init_reaction_mdata/build/machine/remote_root (Argument) init_reaction_mdata/fp/machine/remote_root (Argument) init_reaction_mdata/reaxff/machine/remote_root (Argument) init_surf_mdata/fp/machine/remote_root (Argument) run_mdata/fp/machine/remote_root (Argument) run_mdata/model_devi/machine/remote_root (Argument) run_mdata/train/machine/remote_root (Argument) simplify_mdata/fp/machine/remote_root (Argument) simplify_mdata/model_devi/machine/remote_root (Argument) simplify_mdata/train/machine/remote_root (Argument) repeat_to_length() (in module dpgen.auto_test.lib.utils) (in module dpgen.generator.lib.utils) replace() (in module dpgen.auto_test.lib.utils) (in module dpgen.data.gen) (in module dpgen.data.surf) (in module dpgen.generator.lib.utils) repro_ve() (in module dpgen.auto_test.lib.mfp_eosfit) repro_vp() (in module dpgen.auto_test.lib.mfp_eosfit) res_birch() (in module dpgen.auto_test.lib.mfp_eosfit) res_BM4() (in module dpgen.auto_test.lib.mfp_eosfit) res_BM5() (in module dpgen.auto_test.lib.mfp_eosfit) res_Li4p() (in module dpgen.auto_test.lib.mfp_eosfit) res_LOG4() (in module dpgen.auto_test.lib.mfp_eosfit) res_LOG5() (in module dpgen.auto_test.lib.mfp_eosfit) res_mBM4() (in module dpgen.auto_test.lib.mfp_eosfit) res_mBM4poly() (in module dpgen.auto_test.lib.mfp_eosfit) res_mBM5() (in module dpgen.auto_test.lib.mfp_eosfit) res_mBM5poly() (in module dpgen.auto_test.lib.mfp_eosfit) res_mie() (in module dpgen.auto_test.lib.mfp_eosfit) res_mie_simple() (in module dpgen.auto_test.lib.mfp_eosfit) res_morse() (in module dpgen.auto_test.lib.mfp_eosfit) res_morse_3p() (in module dpgen.auto_test.lib.mfp_eosfit) res_morse_6p() (in module dpgen.auto_test.lib.mfp_eosfit) res_morse_AB() (in module dpgen.auto_test.lib.mfp_eosfit) res_murnaghan() (in module dpgen.auto_test.lib.mfp_eosfit) res_rBM4() (in module dpgen.auto_test.lib.mfp_eosfit) res_rBM4_pv() (in module dpgen.auto_test.lib.mfp_eosfit) res_rBM5() (in module dpgen.auto_test.lib.mfp_eosfit) res_rBM5_pv() (in module dpgen.auto_test.lib.mfp_eosfit) res_rPT4() (in module dpgen.auto_test.lib.mfp_eosfit) res_rPT4_pv() (in module dpgen.auto_test.lib.mfp_eosfit) res_rPT5() (in module dpgen.auto_test.lib.mfp_eosfit) res_rPT5_pv() (in module dpgen.auto_test.lib.mfp_eosfit) res_SJX_5p() (in module dpgen.auto_test.lib.mfp_eosfit) res_SJX_v2() (in module dpgen.auto_test.lib.mfp_eosfit) res_TEOS() (in module dpgen.auto_test.lib.mfp_eosfit) res_universal() (in module dpgen.auto_test.lib.mfp_eosfit) res_vinet() (in module dpgen.auto_test.lib.mfp_eosfit) res_vinet_pv() (in module dpgen.auto_test.lib.mfp_eosfit) resources: init_bulk_mdata/fp/resources (Argument) init_reaction_mdata/build/resources (Argument) init_reaction_mdata/fp/resources (Argument) init_reaction_mdata/reaxff/resources (Argument) init_surf_mdata/fp/resources (Argument) run_mdata/fp/resources (Argument) run_mdata/model_devi/resources (Argument) run_mdata/train/resources (Argument) simplify_mdata/fp/resources (Argument) simplify_mdata/model_devi/resources (Argument) simplify_mdata/train/resources (Argument) return_direction() (dpgen.auto_test.Gamma.Gamma method) rev_mat: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat (Argument) revise_by_keys() (in module dpgen.generator.run) revise_lmp_input_dump() (in module dpgen.generator.run) revise_lmp_input_model() (in module dpgen.generator.run) revise_lmp_input_plm() (in module dpgen.generator.run) rPT4() (in module dpgen.auto_test.lib.mfp_eosfit) rPT4_pv() (in module dpgen.auto_test.lib.mfp_eosfit) rPT5() (in module dpgen.auto_test.lib.mfp_eosfit) rPT5_pv() (in module dpgen.auto_test.lib.mfp_eosfit) run_abacus_md() (in module dpgen.data.gen) run_abacus_relax() (in module dpgen.data.gen) run_build_dataset() (in module dpgen.data.reaction) run_calypso_model_devi() (in module dpgen.generator.lib.run_calypso) run_equi() (in module dpgen.auto_test.common_equi) run_fp() (in module dpgen.data.reaction) (in module dpgen.generator.run) run_fp_inner() (in module dpgen.generator.run) run_iter() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) run_jdata (Argument) run_jdata: run_jdata/default_training_param (Argument) default_training_param: run_jdata/detailed_report_make_fp (Argument) detailed_report_make_fp: run_jdata/dp_compress (Argument) dp_compress: run_jdata/fp_accurate_soft_threshold (Argument) fp_accurate_soft_threshold: run_jdata/fp_accurate_threshold (Argument) fp_accurate_threshold: run_jdata/fp_cluster_vacuum (Argument) fp_cluster_vacuum: run_jdata/fp_style (Argument) fp_style: run_jdata/fp_task_max (Argument) fp_task_max: run_jdata/fp_task_min (Argument) fp_task_min: run_jdata/init_batch_size (Argument) init_batch_size: run_jdata/init_data_prefix (Argument) init_data_prefix: run_jdata/init_data_sys (Argument) init_data_sys: run_jdata/mass_map (Argument) mass_map: run_jdata/model_devi_activation_func (Argument) model_devi_activation_func: run_jdata/model_devi_engine (Argument) model_devi_engine: run_jdata/numb_models (Argument) numb_models: run_jdata/one_h5 (Argument) one_h5: run_jdata/srtab_file_path (Argument) srtab_file_path: run_jdata/sys_batch_size (Argument) sys_batch_size: run_jdata/sys_configs (Argument) sys_configs: run_jdata/sys_configs_prefix (Argument) sys_configs_prefix: run_jdata/sys_format (Argument) sys_format: run_jdata/training_init_model (Argument) training_init_model: run_jdata/training_iter0_model_path (Argument) training_iter0_model_path: run_jdata/training_reuse_iter (Argument) training_reuse_iter: run_jdata/training_reuse_numb_steps (Argument) training_reuse_numb_steps: run_jdata/training_reuse_old_ratio (Argument) training_reuse_old_ratio: run_jdata/training_reuse_start_lr (Argument) training_reuse_start_lr: run_jdata/training_reuse_start_pref_e (Argument) training_reuse_start_pref_e: run_jdata/training_reuse_start_pref_f (Argument) training_reuse_start_pref_f: run_jdata/type_map (Argument) type_map: run_jdata/use_ele_temp (Argument) use_ele_temp: run_jdata: run_jdata (Argument) run_jdata[fp_style=abacus]/fp_dpks_descriptor (Argument) fp_dpks_descriptor: run_jdata[fp_style=abacus]/fp_incar (Argument) fp_incar: run_jdata[fp_style=abacus]/fp_kpt_file (Argument) fp_kpt_file: run_jdata[fp_style=abacus]/fp_orb_files (Argument) fp_orb_files: run_jdata[fp_style=abacus]/fp_pp_files (Argument) fp_pp_files: run_jdata[fp_style=abacus]/fp_pp_path (Argument) fp_pp_path: run_jdata[fp_style=abacus]/k_points (Argument) k_points: run_jdata[fp_style=abacus]/user_fp_params (Argument) user_fp_params: run_jdata[fp_style=amber/diff]/fp_params (Argument) fp_params: run_jdata[fp_style=amber/diff]/fp_params/high_level_mdin (Argument) high_level_mdin: run_jdata[fp_style=amber/diff]/fp_params/low_level_mdin (Argument) low_level_mdin: run_jdata[fp_style=amber/diff]/high_level (Argument) high_level: run_jdata[fp_style=cp2k]/external_input_path (Argument) external_input_path: run_jdata[fp_style=cp2k]/ratio_failed (Argument) ratio_failed: run_jdata[fp_style=cp2k]/user_fp_params (Argument) user_fp_params: run_jdata[fp_style=gaussian]/cluster_cutoff (Argument) cluster_cutoff: run_jdata[fp_style=gaussian]/cluster_cutoff_hard (Argument) cluster_cutoff_hard: run_jdata[fp_style=gaussian]/cluster_minify (Argument) cluster_minify: run_jdata[fp_style=gaussian]/fp_params (Argument) fp_params: run_jdata[fp_style=gaussian]/fp_params/basis_set (Argument) basis_set: run_jdata[fp_style=gaussian]/fp_params/charge (Argument) charge: run_jdata[fp_style=gaussian]/fp_params/fragment_guesses (Argument) fragment_guesses: run_jdata[fp_style=gaussian]/fp_params/keywords (Argument) keywords: run_jdata[fp_style=gaussian]/fp_params/keywords_high_multiplicity (Argument) keywords_high_multiplicity: run_jdata[fp_style=gaussian]/fp_params/multiplicity (Argument) multiplicity: run_jdata[fp_style=gaussian]/fp_params/nproc (Argument) nproc: run_jdata[fp_style=gaussian]/ratio_failed (Argument) ratio_failed: run_jdata[fp_style=gaussian]/use_clusters (Argument) use_clusters: run_jdata[fp_style=siesta]/cluster_cutoff (Argument) cluster_cutoff: run_jdata[fp_style=siesta]/fp_params (Argument) fp_params: run_jdata[fp_style=siesta]/fp_params/ecut (Argument) ecut: run_jdata[fp_style=siesta]/fp_params/ediff (Argument) ediff: run_jdata[fp_style=siesta]/fp_params/kspacing (Argument) kspacing: run_jdata[fp_style=siesta]/fp_params/mixingWeight (Argument) mixingWeight: run_jdata[fp_style=siesta]/fp_params/NumberPulay (Argument) NumberPulay: run_jdata[fp_style=siesta]/fp_pp_files (Argument) fp_pp_files: run_jdata[fp_style=siesta]/fp_pp_path (Argument) fp_pp_path: run_jdata[fp_style=siesta]/use_clusters (Argument) use_clusters: run_jdata[fp_style=vasp]/cvasp (Argument) cvasp: run_jdata[fp_style=vasp]/fp_aniso_kspacing (Argument) fp_aniso_kspacing: run_jdata[fp_style=vasp]/fp_incar (Argument) fp_incar: run_jdata[fp_style=vasp]/fp_pp_files (Argument) fp_pp_files: run_jdata[fp_style=vasp]/fp_pp_path (Argument) fp_pp_path: run_jdata[fp_style=vasp]/fp_skip_bad_box (Argument) fp_skip_bad_box: run_jdata[fp_style=vasp]/ratio_failed (Argument) ratio_failed: run_jdata[model_devi_engine=amber]/cutoff (Argument) cutoff: run_jdata[model_devi_engine=amber]/disang (Argument) disang: run_jdata[model_devi_engine=amber]/disang_prefix (Argument) disang_prefix: run_jdata[model_devi_engine=amber]/low_level (Argument) low_level: run_jdata[model_devi_engine=amber]/mdin (Argument) mdin: run_jdata[model_devi_engine=amber]/mdin_prefix (Argument) mdin_prefix: run_jdata[model_devi_engine=amber]/model_devi_f_trust_hi (Argument) model_devi_f_trust_hi: run_jdata[model_devi_engine=amber]/model_devi_f_trust_lo (Argument) model_devi_f_trust_lo: run_jdata[model_devi_engine=amber]/model_devi_jobs (Argument) model_devi_jobs: run_jdata[model_devi_engine=amber]/model_devi_jobs/sys_idx (Argument) sys_idx: run_jdata[model_devi_engine=amber]/model_devi_jobs/trj_freq (Argument) trj_freq: run_jdata[model_devi_engine=amber]/nsteps (Argument) nsteps: run_jdata[model_devi_engine=amber]/parm7 (Argument) parm7: run_jdata[model_devi_engine=amber]/parm7_prefix (Argument) parm7_prefix: run_jdata[model_devi_engine=amber]/qm_charge (Argument) qm_charge: run_jdata[model_devi_engine=amber]/qm_region (Argument) qm_region: run_jdata[model_devi_engine=amber]/r (Argument) r: run_jdata[model_devi_engine=lammps]/epsilon (Argument) epsilon: run_jdata[model_devi_engine=lammps]/epsilon_v (Argument) epsilon_v: run_jdata[model_devi_engine=lammps]/model_devi_adapt_trust_lo (Argument) model_devi_adapt_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_clean_traj (Argument) model_devi_clean_traj: run_jdata[model_devi_engine=lammps]/model_devi_dt (Argument) model_devi_dt: run_jdata[model_devi_engine=lammps]/model_devi_f_avg_relative (Argument) model_devi_f_avg_relative: run_jdata[model_devi_engine=lammps]/model_devi_f_trust_hi (Argument) model_devi_f_trust_hi: run_jdata[model_devi_engine=lammps]/model_devi_f_trust_lo (Argument) model_devi_f_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_jobs (Argument) model_devi_jobs: run_jdata[model_devi_engine=lammps]/model_devi_jobs/ensemble (Argument) ensemble: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_f_trust_hi (Argument) model_devi_f_trust_hi: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_f_trust_lo (Argument) model_devi_f_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_v_trust_hi (Argument) model_devi_v_trust_hi: run_jdata[model_devi_engine=lammps]/model_devi_jobs/model_devi_v_trust_lo (Argument) model_devi_v_trust_lo: run_jdata[model_devi_engine=lammps]/model_devi_jobs/neidelay (Argument) neidelay: run_jdata[model_devi_engine=lammps]/model_devi_jobs/nsteps (Argument) nsteps: run_jdata[model_devi_engine=lammps]/model_devi_jobs/press (Argument) press: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat (Argument) rev_mat: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat/lmp (Argument) lmp: run_jdata[model_devi_engine=lammps]/model_devi_jobs/rev_mat/plm (Argument) plm: run_jdata[model_devi_engine=lammps]/model_devi_jobs/sys_idx (Argument) sys_idx: run_jdata[model_devi_engine=lammps]/model_devi_jobs/sys_rev_mat (Argument) sys_rev_mat: run_jdata[model_devi_engine=lammps]/model_devi_jobs/taup (Argument) taup: run_jdata[model_devi_engine=lammps]/model_devi_jobs/taut (Argument) taut: run_jdata[model_devi_engine=lammps]/model_devi_jobs/template (Argument) template: run_jdata[model_devi_engine=lammps]/model_devi_jobs/template/lmp (Argument) lmp: run_jdata[model_devi_engine=lammps]/model_devi_jobs/template/plm (Argument) plm: run_jdata[model_devi_engine=lammps]/model_devi_jobs/temps (Argument) temps: run_jdata[model_devi_engine=lammps]/model_devi_jobs/trj_freq (Argument) trj_freq:

run_jdata[model_devi_engine=lammps]/model_devi_merge_traj (Argument) model_devi_merge_traj: run_jdata[model_devi_engine=lammps]/model_devi_nopbc (Argument) model_devi_nopbc: run_jdata[model_devi_engine=lammps]/model_devi_numb_candi_f (Argument) model_devi_numb_candi_f: run_jdata[model_devi_engine=lammps]/model_devi_numb_candi_v (Argument) model_devi_numb_candi_v: run_jdata[model_devi_engine=lammps]/model_devi_perc_candi_f (Argument) model_devi_perc_candi_f: run_jdata[model_devi_engine=lammps]/model_devi_perc_candi_v (Argument) model_devi_perc_candi_v: run_jdata[model_devi_engine=lammps]/model_devi_plumed (Argument) model_devi_plumed: run_jdata[model_devi_engine=lammps]/model_devi_plumed_path (Argument) model_devi_plumed_path: run_jdata[model_devi_engine=lammps]/model_devi_skip (Argument) model_devi_skip: run_jdata[model_devi_engine=lammps]/model_devi_v_trust_hi (Argument) model_devi_v_trust_hi: run_jdata[model_devi_engine=lammps]/model_devi_v_trust_lo (Argument) model_devi_v_trust_lo: run_jdata[model_devi_engine=lammps]/shuffle_poscar (Argument) shuffle_poscar: run_jdata[model_devi_engine=lammps]/use_relative (Argument) use_relative: run_jdata[model_devi_engine=lammps]/use_relative_v (Argument) use_relative_v: run_jdata_arginfo() (in module dpgen.generator.arginfo) run_md_model_devi() (in module dpgen.generator.run) run_mdata (Argument) run_mdata: run_mdata/api_version (Argument) api_version: run_mdata/deepmd_version (Argument) deepmd_version: run_mdata/fp (Argument) fp: run_mdata/fp/command (Argument) command: run_mdata/fp/machine (Argument) machine: run_mdata/fp/machine/batch_type (Argument) batch_type: run_mdata/fp/machine/clean_asynchronously (Argument) clean_asynchronously: run_mdata/fp/machine/context_type (Argument) context_type: run_mdata/fp/machine/local_root (Argument) local_root: run_mdata/fp/machine/remote_root (Argument) remote_root: run_mdata/fp/machine[BohriumContext]/remote_profile (Argument) remote_profile: run_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) email: run_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: run_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: run_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) password: run_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: run_mdata/fp/machine[HDFSContext]/remote_profile (Argument) remote_profile: run_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: run_mdata/fp/machine[LocalContext]/remote_profile (Argument) remote_profile: run_mdata/fp/machine[SSHContext]/remote_profile (Argument) remote_profile: run_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) hostname: run_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: run_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: run_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: run_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) password: run_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) port: run_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: run_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) timeout: run_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: run_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) username: run_mdata/fp/resources (Argument) resources: run_mdata/fp/resources/append_script (Argument) append_script: run_mdata/fp/resources/batch_type (Argument) batch_type: run_mdata/fp/resources/cpu_per_node (Argument) cpu_per_node: run_mdata/fp/resources/custom_flags (Argument) custom_flags: run_mdata/fp/resources/envs (Argument) envs: run_mdata/fp/resources/gpu_per_node (Argument) gpu_per_node: run_mdata/fp/resources/group_size (Argument) group_size: run_mdata/fp/resources/module_list (Argument) module_list: run_mdata/fp/resources/module_purge (Argument) module_purge: run_mdata/fp/resources/module_unload_list (Argument) module_unload_list: run_mdata/fp/resources/number_node (Argument) number_node: run_mdata/fp/resources/para_deg (Argument) para_deg: run_mdata/fp/resources/prepend_script (Argument) prepend_script: run_mdata/fp/resources/queue_name (Argument) queue_name: run_mdata/fp/resources/source_list (Argument) source_list: run_mdata/fp/resources/strategy (Argument) strategy: run_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: run_mdata/fp/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: run_mdata/fp/resources/wait_time (Argument) wait_time: run_mdata/fp/resources[Bohrium]/kwargs (Argument) kwargs: run_mdata/fp/resources[DistributedShell]/kwargs (Argument) kwargs: run_mdata/fp/resources[LSF]/kwargs (Argument) kwargs: run_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: run_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: run_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: run_mdata/fp/resources[PBS]/kwargs (Argument) kwargs: run_mdata/fp/resources[Shell]/kwargs (Argument) kwargs: run_mdata/fp/resources[Slurm]/kwargs (Argument) kwargs: run_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) kwargs: run_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/fp/resources[Torque]/kwargs (Argument) kwargs: run_mdata/fp/user_backward_files (Argument) user_backward_files: run_mdata/fp/user_forward_files (Argument) user_forward_files: run_mdata/model_devi (Argument) model_devi: run_mdata/model_devi/command (Argument) command: run_mdata/model_devi/machine (Argument) machine: run_mdata/model_devi/machine/batch_type (Argument) batch_type: run_mdata/model_devi/machine/clean_asynchronously (Argument) clean_asynchronously: run_mdata/model_devi/machine/context_type (Argument) context_type: run_mdata/model_devi/machine/local_root (Argument) local_root: run_mdata/model_devi/machine/remote_root (Argument) remote_root: run_mdata/model_devi/machine[BohriumContext]/remote_profile (Argument) remote_profile: run_mdata/model_devi/machine[BohriumContext]/remote_profile/email (Argument) email: run_mdata/model_devi/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: run_mdata/model_devi/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: run_mdata/model_devi/machine[BohriumContext]/remote_profile/password (Argument) password: run_mdata/model_devi/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: run_mdata/model_devi/machine[HDFSContext]/remote_profile (Argument) remote_profile: run_mdata/model_devi/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: run_mdata/model_devi/machine[LocalContext]/remote_profile (Argument) remote_profile: run_mdata/model_devi/machine[SSHContext]/remote_profile (Argument) remote_profile: run_mdata/model_devi/machine[SSHContext]/remote_profile/hostname (Argument) hostname: run_mdata/model_devi/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: run_mdata/model_devi/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: run_mdata/model_devi/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: run_mdata/model_devi/machine[SSHContext]/remote_profile/password (Argument) password: run_mdata/model_devi/machine[SSHContext]/remote_profile/port (Argument) port: run_mdata/model_devi/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: run_mdata/model_devi/machine[SSHContext]/remote_profile/timeout (Argument) timeout: run_mdata/model_devi/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: run_mdata/model_devi/machine[SSHContext]/remote_profile/username (Argument) username: run_mdata/model_devi/resources (Argument) resources: run_mdata/model_devi/resources/append_script (Argument) append_script: run_mdata/model_devi/resources/batch_type (Argument) batch_type: run_mdata/model_devi/resources/cpu_per_node (Argument) cpu_per_node: run_mdata/model_devi/resources/custom_flags (Argument) custom_flags: run_mdata/model_devi/resources/envs (Argument) envs: run_mdata/model_devi/resources/gpu_per_node (Argument) gpu_per_node: run_mdata/model_devi/resources/group_size (Argument) group_size: run_mdata/model_devi/resources/module_list (Argument) module_list: run_mdata/model_devi/resources/module_purge (Argument) module_purge: run_mdata/model_devi/resources/module_unload_list (Argument) module_unload_list: run_mdata/model_devi/resources/number_node (Argument) number_node: run_mdata/model_devi/resources/para_deg (Argument) para_deg: run_mdata/model_devi/resources/prepend_script (Argument) prepend_script: run_mdata/model_devi/resources/queue_name (Argument) queue_name: run_mdata/model_devi/resources/source_list (Argument) source_list: run_mdata/model_devi/resources/strategy (Argument) strategy: run_mdata/model_devi/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: run_mdata/model_devi/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: run_mdata/model_devi/resources/wait_time (Argument) wait_time: run_mdata/model_devi/resources[Bohrium]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[DistributedShell]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[LSF]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/model_devi/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: run_mdata/model_devi/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: run_mdata/model_devi/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: run_mdata/model_devi/resources[PBS]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[Shell]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[Slurm]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/model_devi/resources[SlurmJobArray]/kwargs (Argument) kwargs: run_mdata/model_devi/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/model_devi/resources[Torque]/kwargs (Argument) kwargs: run_mdata/model_devi/user_backward_files (Argument) user_backward_files: run_mdata/model_devi/user_forward_files (Argument) user_forward_files: run_mdata/train (Argument) train: run_mdata/train/command (Argument) command: run_mdata/train/machine (Argument) machine: run_mdata/train/machine/batch_type (Argument) batch_type: run_mdata/train/machine/clean_asynchronously (Argument) clean_asynchronously: run_mdata/train/machine/context_type (Argument) context_type: run_mdata/train/machine/local_root (Argument) local_root: run_mdata/train/machine/remote_root (Argument) remote_root: run_mdata/train/machine[BohriumContext]/remote_profile (Argument) remote_profile: run_mdata/train/machine[BohriumContext]/remote_profile/email (Argument) email: run_mdata/train/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: run_mdata/train/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: run_mdata/train/machine[BohriumContext]/remote_profile/password (Argument) password: run_mdata/train/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: run_mdata/train/machine[HDFSContext]/remote_profile (Argument) remote_profile: run_mdata/train/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: run_mdata/train/machine[LocalContext]/remote_profile (Argument) remote_profile: run_mdata/train/machine[SSHContext]/remote_profile (Argument) remote_profile: run_mdata/train/machine[SSHContext]/remote_profile/hostname (Argument) hostname: run_mdata/train/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: run_mdata/train/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: run_mdata/train/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: run_mdata/train/machine[SSHContext]/remote_profile/password (Argument) password: run_mdata/train/machine[SSHContext]/remote_profile/port (Argument) port: run_mdata/train/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: run_mdata/train/machine[SSHContext]/remote_profile/timeout (Argument) timeout: run_mdata/train/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: run_mdata/train/machine[SSHContext]/remote_profile/username (Argument) username: run_mdata/train/resources (Argument) resources: run_mdata/train/resources/append_script (Argument) append_script: run_mdata/train/resources/batch_type (Argument) batch_type: run_mdata/train/resources/cpu_per_node (Argument) cpu_per_node: run_mdata/train/resources/custom_flags (Argument) custom_flags: run_mdata/train/resources/envs (Argument) envs: run_mdata/train/resources/gpu_per_node (Argument) gpu_per_node: run_mdata/train/resources/group_size (Argument) group_size: run_mdata/train/resources/module_list (Argument) module_list: run_mdata/train/resources/module_purge (Argument) module_purge: run_mdata/train/resources/module_unload_list (Argument) module_unload_list: run_mdata/train/resources/number_node (Argument) number_node: run_mdata/train/resources/para_deg (Argument) para_deg: run_mdata/train/resources/prepend_script (Argument) prepend_script: run_mdata/train/resources/queue_name (Argument) queue_name: run_mdata/train/resources/source_list (Argument) source_list: run_mdata/train/resources/strategy (Argument) strategy: run_mdata/train/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: run_mdata/train/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: run_mdata/train/resources/wait_time (Argument) wait_time: run_mdata/train/resources[Bohrium]/kwargs (Argument) kwargs: run_mdata/train/resources[DistributedShell]/kwargs (Argument) kwargs: run_mdata/train/resources[LSF]/kwargs (Argument) kwargs: run_mdata/train/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/train/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: run_mdata/train/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: run_mdata/train/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: run_mdata/train/resources[PBS]/kwargs (Argument) kwargs: run_mdata/train/resources[Shell]/kwargs (Argument) kwargs: run_mdata/train/resources[Slurm]/kwargs (Argument) kwargs: run_mdata/train/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/train/resources[SlurmJobArray]/kwargs (Argument) kwargs: run_mdata/train/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: run_mdata/train/resources[Torque]/kwargs (Argument) kwargs: run_mdata/train/user_backward_files (Argument) user_backward_files: run_mdata/train/user_forward_files (Argument) user_forward_files: run_mdata: run_mdata (Argument) run_mdata_arginfo() (in module dpgen.generator.arginfo) run_model_devi() (in module dpgen.generator.run) (in module dpgen.simplify.simplify) run_property() (in module dpgen.auto_test.common_prop) run_reaxff() (in module dpgen.data.reaction) run_report() (in module dpgen.tools.run_report) (in module dpgen.tools.stat_sys) run_task() (in module dpgen.auto_test.run) run_train() (in module dpgen.generator.run) run_vasp_md() (in module dpgen.data.gen) run_vasp_relax() (in module dpgen.data.gen) (in module dpgen.data.surf) runvasp() (in module dpgen.generator.lib.cvasp)

S

save() (dpgen.generator.lib.ele_temp.NBandsEsti method) sc() (in module dpgen.auto_test.lib.crys) scale: init_bulk_jdata/scale (Argument) init_surf_jdata/scale (Argument) scan_files() (in module dpgen.tools.auto_gen_param) scan_outcar_file() (in module dpgen.data.tools.cessp2force_lin) sepline() (in module dpgen.util) set_atoms_typeids() (in module dpgen.data.tools.io_lammps) set_atoms_typeids_with_atomic_numbers() (in module dpgen.data.tools.io_lammps) set_inter_type_func() (dpgen.auto_test.Lammps.Lammps method) set_model_param() (dpgen.auto_test.Lammps.Lammps method) set_version() (in module dpgen.generator.run) shuffle_poscar: run_jdata[model_devi_engine=lammps]/shuffle_poscar (Argument) shuffle_stru_data() (in module dpgen.data.gen) simplify_jdata (Argument) simplify_jdata: simplify_jdata/default_training_param (Argument) default_training_param: simplify_jdata/dp_compress (Argument) dp_compress: simplify_jdata/fp_accurate_soft_threshold (Argument) fp_accurate_soft_threshold: simplify_jdata/fp_accurate_threshold (Argument) fp_accurate_threshold: simplify_jdata/fp_style (Argument) fp_style: simplify_jdata/fp_task_max (Argument) fp_task_max: simplify_jdata/fp_task_min (Argument) fp_task_min: simplify_jdata/init_batch_size (Argument) init_batch_size: simplify_jdata/init_data_prefix (Argument) init_data_prefix: simplify_jdata/init_data_sys (Argument) init_data_sys: simplify_jdata/init_pick_number (Argument) init_pick_number: simplify_jdata/iter_pick_number (Argument) iter_pick_number: simplify_jdata/labeled (Argument) labeled: simplify_jdata/mass_map (Argument) mass_map: simplify_jdata/model_devi_activation_func (Argument) model_devi_activation_func: simplify_jdata/model_devi_f_trust_hi (Argument) model_devi_f_trust_hi: simplify_jdata/model_devi_f_trust_lo (Argument) model_devi_f_trust_lo: simplify_jdata/numb_models (Argument) numb_models: simplify_jdata/one_h5 (Argument) one_h5: simplify_jdata/pick_data (Argument) pick_data: simplify_jdata/srtab_file_path (Argument) srtab_file_path: simplify_jdata/sys_batch_size (Argument) sys_batch_size: simplify_jdata/sys_configs (Argument) sys_configs: simplify_jdata/sys_configs_prefix (Argument) sys_configs_prefix: simplify_jdata/sys_format (Argument) sys_format: simplify_jdata/training_init_model (Argument) training_init_model: simplify_jdata/training_iter0_model_path (Argument) training_iter0_model_path: simplify_jdata/training_reuse_iter (Argument) training_reuse_iter: simplify_jdata/training_reuse_numb_steps (Argument) training_reuse_numb_steps: simplify_jdata/training_reuse_old_ratio (Argument) training_reuse_old_ratio: simplify_jdata/training_reuse_start_lr (Argument) training_reuse_start_lr: simplify_jdata/training_reuse_start_pref_e (Argument) training_reuse_start_pref_e: simplify_jdata/training_reuse_start_pref_f (Argument) training_reuse_start_pref_f: simplify_jdata/type_map (Argument) type_map: simplify_jdata/use_ele_temp (Argument) use_ele_temp: simplify_jdata: simplify_jdata (Argument) simplify_jdata[gaussian]/cluster_cutoff (Argument) cluster_cutoff: simplify_jdata[gaussian]/cluster_cutoff_hard (Argument) cluster_cutoff_hard: simplify_jdata[gaussian]/cluster_minify (Argument) cluster_minify: simplify_jdata[gaussian]/fp_params (Argument) fp_params: simplify_jdata[gaussian]/fp_params/basis_set (Argument) basis_set: simplify_jdata[gaussian]/fp_params/charge (Argument) charge: simplify_jdata[gaussian]/fp_params/fragment_guesses (Argument) fragment_guesses: simplify_jdata[gaussian]/fp_params/keywords (Argument) keywords: simplify_jdata[gaussian]/fp_params/keywords_high_multiplicity (Argument) keywords_high_multiplicity: simplify_jdata[gaussian]/fp_params/multiplicity (Argument) multiplicity: simplify_jdata[gaussian]/fp_params/nproc (Argument) nproc: simplify_jdata[gaussian]/ratio_failed (Argument) ratio_failed: simplify_jdata[gaussian]/use_clusters (Argument) use_clusters: simplify_jdata[vasp]/cvasp (Argument) cvasp: simplify_jdata[vasp]/fp_aniso_kspacing (Argument) fp_aniso_kspacing: simplify_jdata[vasp]/fp_incar (Argument) fp_incar: simplify_jdata[vasp]/fp_pp_files (Argument) fp_pp_files: simplify_jdata[vasp]/fp_pp_path (Argument) fp_pp_path: simplify_jdata[vasp]/fp_skip_bad_box (Argument) fp_skip_bad_box: simplify_jdata[vasp]/ratio_failed (Argument) ratio_failed: simplify_jdata_arginfo() (in module dpgen.simplify.arginfo) simplify_mdata (Argument) simplify_mdata: simplify_mdata/api_version (Argument) api_version: simplify_mdata/deepmd_version (Argument) deepmd_version: simplify_mdata/fp (Argument) fp: simplify_mdata/fp/command (Argument) command: simplify_mdata/fp/machine (Argument) machine: simplify_mdata/fp/machine/batch_type (Argument) batch_type: simplify_mdata/fp/machine/clean_asynchronously (Argument) clean_asynchronously: simplify_mdata/fp/machine/context_type (Argument) context_type: simplify_mdata/fp/machine/local_root (Argument) local_root: simplify_mdata/fp/machine/remote_root (Argument) remote_root: simplify_mdata/fp/machine[BohriumContext]/remote_profile (Argument) remote_profile: simplify_mdata/fp/machine[BohriumContext]/remote_profile/email (Argument) email: simplify_mdata/fp/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: simplify_mdata/fp/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: simplify_mdata/fp/machine[BohriumContext]/remote_profile/password (Argument) password: simplify_mdata/fp/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: simplify_mdata/fp/machine[HDFSContext]/remote_profile (Argument) remote_profile: simplify_mdata/fp/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: simplify_mdata/fp/machine[LocalContext]/remote_profile (Argument) remote_profile: simplify_mdata/fp/machine[SSHContext]/remote_profile (Argument) remote_profile: simplify_mdata/fp/machine[SSHContext]/remote_profile/hostname (Argument) hostname: simplify_mdata/fp/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: simplify_mdata/fp/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: simplify_mdata/fp/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: simplify_mdata/fp/machine[SSHContext]/remote_profile/password (Argument) password: simplify_mdata/fp/machine[SSHContext]/remote_profile/port (Argument) port: simplify_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: simplify_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) timeout: simplify_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: simplify_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) username: simplify_mdata/fp/resources (Argument) resources: simplify_mdata/fp/resources/append_script (Argument) append_script: simplify_mdata/fp/resources/batch_type (Argument) batch_type: simplify_mdata/fp/resources/cpu_per_node (Argument) cpu_per_node: simplify_mdata/fp/resources/custom_flags (Argument) custom_flags: simplify_mdata/fp/resources/envs (Argument) envs: simplify_mdata/fp/resources/gpu_per_node (Argument) gpu_per_node: simplify_mdata/fp/resources/group_size (Argument) group_size: simplify_mdata/fp/resources/module_list (Argument) module_list: simplify_mdata/fp/resources/module_purge (Argument) module_purge: simplify_mdata/fp/resources/module_unload_list (Argument) module_unload_list: simplify_mdata/fp/resources/number_node (Argument) number_node: simplify_mdata/fp/resources/para_deg (Argument) para_deg: simplify_mdata/fp/resources/prepend_script (Argument) prepend_script: simplify_mdata/fp/resources/queue_name (Argument) queue_name: simplify_mdata/fp/resources/source_list (Argument) source_list: simplify_mdata/fp/resources/strategy (Argument) strategy: simplify_mdata/fp/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: simplify_mdata/fp/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: simplify_mdata/fp/resources/wait_time (Argument) wait_time: simplify_mdata/fp/resources[Bohrium]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[DistributedShell]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[LSF]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/fp/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: simplify_mdata/fp/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: simplify_mdata/fp/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: simplify_mdata/fp/resources[PBS]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[Shell]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[Slurm]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/fp/resources[SlurmJobArray]/kwargs (Argument) kwargs: simplify_mdata/fp/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/fp/resources[Torque]/kwargs (Argument) kwargs: simplify_mdata/fp/user_backward_files (Argument) user_backward_files: simplify_mdata/fp/user_forward_files (Argument) user_forward_files: simplify_mdata/model_devi (Argument) model_devi: simplify_mdata/model_devi/command (Argument) command: simplify_mdata/model_devi/machine (Argument) machine: simplify_mdata/model_devi/machine/batch_type (Argument) batch_type: simplify_mdata/model_devi/machine/clean_asynchronously (Argument) clean_asynchronously: simplify_mdata/model_devi/machine/context_type (Argument) context_type: simplify_mdata/model_devi/machine/local_root (Argument) local_root: simplify_mdata/model_devi/machine/remote_root (Argument) remote_root: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile (Argument) remote_profile: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/email (Argument) email: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/password (Argument) password: simplify_mdata/model_devi/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: simplify_mdata/model_devi/machine[HDFSContext]/remote_profile (Argument) remote_profile: simplify_mdata/model_devi/machine[LazyLocalContext]/remote_profile (Argument) remote_profile:

simplify_mdata/model_devi/machine[LocalContext]/remote_profile (Argument) remote_profile: simplify_mdata/model_devi/machine[SSHContext]/remote_profile (Argument) remote_profile: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/hostname (Argument) hostname: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/password (Argument) password: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/port (Argument) port: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/timeout (Argument) timeout: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: simplify_mdata/model_devi/machine[SSHContext]/remote_profile/username (Argument) username: simplify_mdata/model_devi/resources (Argument) resources: simplify_mdata/model_devi/resources/append_script (Argument) append_script: simplify_mdata/model_devi/resources/batch_type (Argument) batch_type: simplify_mdata/model_devi/resources/cpu_per_node (Argument) cpu_per_node: simplify_mdata/model_devi/resources/custom_flags (Argument) custom_flags: simplify_mdata/model_devi/resources/envs (Argument) envs: simplify_mdata/model_devi/resources/gpu_per_node (Argument) gpu_per_node: simplify_mdata/model_devi/resources/group_size (Argument) group_size: simplify_mdata/model_devi/resources/module_list (Argument) module_list: simplify_mdata/model_devi/resources/module_purge (Argument) module_purge: simplify_mdata/model_devi/resources/module_unload_list (Argument) module_unload_list: simplify_mdata/model_devi/resources/number_node (Argument) number_node: simplify_mdata/model_devi/resources/para_deg (Argument) para_deg: simplify_mdata/model_devi/resources/prepend_script (Argument) prepend_script: simplify_mdata/model_devi/resources/queue_name (Argument) queue_name: simplify_mdata/model_devi/resources/source_list (Argument) source_list: simplify_mdata/model_devi/resources/strategy (Argument) strategy: simplify_mdata/model_devi/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: simplify_mdata/model_devi/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: simplify_mdata/model_devi/resources/wait_time (Argument) wait_time: simplify_mdata/model_devi/resources[Bohrium]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[DistributedShell]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[LSF]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: simplify_mdata/model_devi/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: simplify_mdata/model_devi/resources[PBS]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[Shell]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[Slurm]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/model_devi/resources[SlurmJobArray]/kwargs (Argument) kwargs: simplify_mdata/model_devi/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/model_devi/resources[Torque]/kwargs (Argument) kwargs: simplify_mdata/model_devi/user_backward_files (Argument) user_backward_files: simplify_mdata/model_devi/user_forward_files (Argument) user_forward_files: simplify_mdata/train (Argument) train: simplify_mdata/train/command (Argument) command: simplify_mdata/train/machine (Argument) machine: simplify_mdata/train/machine/batch_type (Argument) batch_type: simplify_mdata/train/machine/clean_asynchronously (Argument) clean_asynchronously: simplify_mdata/train/machine/context_type (Argument) context_type: simplify_mdata/train/machine/local_root (Argument) local_root: simplify_mdata/train/machine/remote_root (Argument) remote_root: simplify_mdata/train/machine[BohriumContext]/remote_profile (Argument) remote_profile: simplify_mdata/train/machine[BohriumContext]/remote_profile/email (Argument) email: simplify_mdata/train/machine[BohriumContext]/remote_profile/input_data (Argument) input_data: simplify_mdata/train/machine[BohriumContext]/remote_profile/keep_backup (Argument) keep_backup: simplify_mdata/train/machine[BohriumContext]/remote_profile/password (Argument) password: simplify_mdata/train/machine[BohriumContext]/remote_profile/program_id (Argument) program_id: simplify_mdata/train/machine[HDFSContext]/remote_profile (Argument) remote_profile: simplify_mdata/train/machine[LazyLocalContext]/remote_profile (Argument) remote_profile: simplify_mdata/train/machine[LocalContext]/remote_profile (Argument) remote_profile: simplify_mdata/train/machine[SSHContext]/remote_profile (Argument) remote_profile: simplify_mdata/train/machine[SSHContext]/remote_profile/hostname (Argument) hostname: simplify_mdata/train/machine[SSHContext]/remote_profile/key_filename (Argument) key_filename: simplify_mdata/train/machine[SSHContext]/remote_profile/look_for_keys (Argument) look_for_keys: simplify_mdata/train/machine[SSHContext]/remote_profile/passphrase (Argument) passphrase: simplify_mdata/train/machine[SSHContext]/remote_profile/password (Argument) password: simplify_mdata/train/machine[SSHContext]/remote_profile/port (Argument) port: simplify_mdata/train/machine[SSHContext]/remote_profile/tar_compress (Argument) tar_compress: simplify_mdata/train/machine[SSHContext]/remote_profile/timeout (Argument) timeout: simplify_mdata/train/machine[SSHContext]/remote_profile/totp_secret (Argument) totp_secret: simplify_mdata/train/machine[SSHContext]/remote_profile/username (Argument) username: simplify_mdata/train/resources (Argument) resources: simplify_mdata/train/resources/append_script (Argument) append_script: simplify_mdata/train/resources/batch_type (Argument) batch_type: simplify_mdata/train/resources/cpu_per_node (Argument) cpu_per_node: simplify_mdata/train/resources/custom_flags (Argument) custom_flags: simplify_mdata/train/resources/envs (Argument) envs: simplify_mdata/train/resources/gpu_per_node (Argument) gpu_per_node: simplify_mdata/train/resources/group_size (Argument) group_size: simplify_mdata/train/resources/module_list (Argument) module_list: simplify_mdata/train/resources/module_purge (Argument) module_purge: simplify_mdata/train/resources/module_unload_list (Argument) module_unload_list: simplify_mdata/train/resources/number_node (Argument) number_node: simplify_mdata/train/resources/para_deg (Argument) para_deg: simplify_mdata/train/resources/prepend_script (Argument) prepend_script: simplify_mdata/train/resources/queue_name (Argument) queue_name: simplify_mdata/train/resources/source_list (Argument) source_list: simplify_mdata/train/resources/strategy (Argument) strategy: simplify_mdata/train/resources/strategy/if_cuda_multi_devices (Argument) if_cuda_multi_devices: simplify_mdata/train/resources/strategy/ratio_unfinished (Argument) ratio_unfinished: simplify_mdata/train/resources/wait_time (Argument) wait_time: simplify_mdata/train/resources[Bohrium]/kwargs (Argument) kwargs: simplify_mdata/train/resources[DistributedShell]/kwargs (Argument) kwargs: simplify_mdata/train/resources[LSF]/kwargs (Argument) kwargs: simplify_mdata/train/resources[LSF]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/train/resources[LSF]/kwargs/gpu_exclusive (Argument) gpu_exclusive: simplify_mdata/train/resources[LSF]/kwargs/gpu_new_syntax (Argument) gpu_new_syntax: simplify_mdata/train/resources[LSF]/kwargs/gpu_usage (Argument) gpu_usage: simplify_mdata/train/resources[PBS]/kwargs (Argument) kwargs: simplify_mdata/train/resources[Shell]/kwargs (Argument) kwargs: simplify_mdata/train/resources[Slurm]/kwargs (Argument) kwargs: simplify_mdata/train/resources[Slurm]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/train/resources[SlurmJobArray]/kwargs (Argument) kwargs: simplify_mdata/train/resources[SlurmJobArray]/kwargs/custom_gpu_line (Argument) custom_gpu_line: simplify_mdata/train/resources[Torque]/kwargs (Argument) kwargs: simplify_mdata/train/user_backward_files (Argument) user_backward_files: simplify_mdata/train/user_forward_files (Argument) user_forward_files: simplify_mdata: simplify_mdata (Argument) simplify_mdata_arginfo() (in module dpgen.simplify.arginfo) SJX_5p() (in module dpgen.auto_test.lib.mfp_eosfit) SJX_v2() (in module dpgen.auto_test.lib.mfp_eosfit) skip_relax: init_bulk_jdata/skip_relax (Argument) init_surf_jdata/skip_relax (Argument) sort_poscar() (in module dpgen.auto_test.lib.vasp) source_list: init_bulk_mdata/fp/resources/source_list (Argument) init_reaction_mdata/build/resources/source_list (Argument) init_reaction_mdata/fp/resources/source_list (Argument) init_reaction_mdata/reaxff/resources/source_list (Argument) init_surf_mdata/fp/resources/source_list (Argument) run_mdata/fp/resources/source_list (Argument) run_mdata/model_devi/resources/source_list (Argument) run_mdata/train/resources/source_list (Argument) simplify_mdata/fp/resources/source_list (Argument) simplify_mdata/model_devi/resources/source_list (Argument) simplify_mdata/train/resources/source_list (Argument) srtab_file_path: run_jdata/srtab_file_path (Argument) simplify_jdata/srtab_file_path (Argument) stages: init_bulk_jdata/stages (Argument) init_surf_jdata/stages (Argument) stat_iter() (in module dpgen.tools.stat_iter) stat_sys() (in module dpgen.tools.stat_sys) stat_time() (in module dpgen.tools.stat_time) strategy: init_bulk_mdata/fp/resources/strategy (Argument) init_reaction_mdata/build/resources/strategy (Argument) init_reaction_mdata/fp/resources/strategy (Argument) init_reaction_mdata/reaxff/resources/strategy (Argument) init_surf_mdata/fp/resources/strategy (Argument) run_mdata/fp/resources/strategy (Argument) run_mdata/model_devi/resources/strategy (Argument) run_mdata/train/resources/strategy (Argument) simplify_mdata/fp/resources/strategy (Argument) simplify_mdata/model_devi/resources/strategy (Argument) simplify_mdata/train/resources/strategy (Argument) stress6_to_stress9() (in module dpgen.data.tools.io_lammps) stress9_to_stress6() (in module dpgen.data.tools.io_lammps) stru2Structure() (in module dpgen.auto_test.lib.abacus) stru_ele() (in module dpgen.data.gen) stru_fix_atom() (in module dpgen.auto_test.lib.abacus) stru_scale() (in module dpgen.auto_test.lib.abacus) super_cell: init_bulk_jdata/super_cell (Argument) init_surf_jdata/super_cell (Argument) Surface (class in dpgen.auto_test.Surface) symlink_user_forward_files() (in module dpgen.generator.lib.utils) sys_batch_size: run_jdata/sys_batch_size (Argument) simplify_jdata/sys_batch_size (Argument) sys_configs: run_jdata/sys_configs (Argument) simplify_jdata/sys_configs (Argument) sys_configs_prefix: run_jdata/sys_configs_prefix (Argument) simplify_jdata/sys_configs_prefix (Argument) sys_format: run_jdata/sys_format (Argument) simplify_jdata/sys_format (Argument) sys_idx: run_jdata[model_devi_engine=amber]/model_devi_jobs/sys_idx (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/sys_idx (Argument) sys_link_fp_vasp_pp() (in module dpgen.generator.run) sys_rev_mat: run_jdata[model_devi_engine=lammps]/model_devi_jobs/sys_rev_mat (Argument) System (class in dpgen.tools.auto_gen_param) system_data() (in module dpgen.auto_test.lib.lmp)

T

take_cluster() (in module dpgen.generator.lib.gaussian) tar_compress: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/tar_compress (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/tar_compress (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/tar_compress (Argument) run_mdata/train/machine[SSHContext]/remote_profile/tar_compress (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/tar_compress (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/tar_compress (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/tar_compress (Argument) Task (class in dpgen.auto_test.Task) task_param (dpgen.auto_test.Property.Property property) task_param() (dpgen.auto_test.Elastic.Elastic method) (dpgen.auto_test.EOS.EOS method) (dpgen.auto_test.Gamma.Gamma method) (dpgen.auto_test.Interstitial.Interstitial method) (dpgen.auto_test.Surface.Surface method) (dpgen.auto_test.Vacancy.Vacancy method) task_type (dpgen.auto_test.Property.Property property) task_type() (dpgen.auto_test.Elastic.Elastic method) (dpgen.auto_test.EOS.EOS method) (dpgen.auto_test.Gamma.Gamma method) (dpgen.auto_test.Interstitial.Interstitial method) (dpgen.auto_test.Surface.Surface method) (dpgen.auto_test.Vacancy.Vacancy method) tau_t: init_reaction_jdata/reaxff/tau_t (Argument) taup: run_jdata[model_devi_engine=lammps]/model_devi_jobs/taup (Argument) taut: run_jdata[model_devi_engine=lammps]/model_devi_jobs/taut (Argument) temp: init_reaction_jdata/reaxff/temp (Argument) template: run_jdata[model_devi_engine=lammps]/model_devi_jobs/template (Argument) temps: run_jdata[model_devi_engine=lammps]/model_devi_jobs/temps (Argument) TEOS() (in module dpgen.auto_test.lib.mfp_eosfit) test_fit() (in module dpgen.auto_test.gen_confs) timeout: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/timeout (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/timeout (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/timeout (Argument) run_mdata/train/machine[SSHContext]/remote_profile/timeout (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/timeout (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/timeout (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/timeout (Argument)

to_system_data() (in module dpgen.auto_test.lib.lmp) totp_secret: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/totp_secret (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/totp_secret (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/totp_secret (Argument) run_mdata/train/machine[SSHContext]/remote_profile/totp_secret (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/totp_secret (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/totp_secret (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/totp_secret (Argument) train: run_mdata/train (Argument) simplify_mdata/train (Argument) training_args() (in module dpgen.generator.arginfo) training_init_model: run_jdata/training_init_model (Argument) simplify_jdata/training_init_model (Argument) training_iter0_model_path: run_jdata/training_iter0_model_path (Argument) simplify_jdata/training_iter0_model_path (Argument) training_reuse_iter: run_jdata/training_reuse_iter (Argument) simplify_jdata/training_reuse_iter (Argument) training_reuse_numb_steps: run_jdata/training_reuse_numb_steps (Argument) simplify_jdata/training_reuse_numb_steps (Argument) training_reuse_old_ratio: run_jdata/training_reuse_old_ratio (Argument) simplify_jdata/training_reuse_old_ratio (Argument) training_reuse_start_lr: run_jdata/training_reuse_start_lr (Argument) simplify_jdata/training_reuse_start_lr (Argument) training_reuse_start_pref_e: run_jdata/training_reuse_start_pref_e (Argument) simplify_jdata/training_reuse_start_pref_e (Argument) training_reuse_start_pref_f: run_jdata/training_reuse_start_pref_f (Argument) simplify_jdata/training_reuse_start_pref_f (Argument) trj_freq: run_jdata[model_devi_engine=amber]/model_devi_jobs/trj_freq (Argument) run_jdata[model_devi_engine=lammps]/model_devi_jobs/trj_freq (Argument) type_map: init_bulk_jdata/type_map (Argument) init_reaction_jdata/type_map (Argument) run_jdata/type_map (Argument) simplify_jdata/type_map (Argument)

U

uniq() (in module dpgen.data.tools.cessp2force_lin) universal() (in module dpgen.auto_test.lib.mfp_eosfit) update_dict() (in module dpgen.generator.lib.cp2k) update_mass_map() (in module dpgen.generator.run) use_clusters: run_jdata[fp_style=gaussian]/use_clusters (Argument) run_jdata[fp_style=siesta]/use_clusters (Argument) simplify_jdata[gaussian]/use_clusters (Argument) use_ele_temp: run_jdata/use_ele_temp (Argument) simplify_jdata/use_ele_temp (Argument) use_relative: run_jdata[model_devi_engine=lammps]/use_relative (Argument) use_relative_v: run_jdata[model_devi_engine=lammps]/use_relative_v (Argument) user_backward_files: init_bulk_mdata/fp/user_backward_files (Argument) init_reaction_mdata/build/user_backward_files (Argument) init_reaction_mdata/fp/user_backward_files (Argument) init_reaction_mdata/reaxff/user_backward_files (Argument) init_surf_mdata/fp/user_backward_files (Argument) run_mdata/fp/user_backward_files (Argument) run_mdata/model_devi/user_backward_files (Argument) run_mdata/train/user_backward_files (Argument) simplify_mdata/fp/user_backward_files (Argument) simplify_mdata/model_devi/user_backward_files (Argument) simplify_mdata/train/user_backward_files (Argument)

user_forward_files: init_bulk_mdata/fp/user_forward_files (Argument) init_reaction_mdata/build/user_forward_files (Argument) init_reaction_mdata/fp/user_forward_files (Argument) init_reaction_mdata/reaxff/user_forward_files (Argument) init_surf_mdata/fp/user_forward_files (Argument) run_mdata/fp/user_forward_files (Argument) run_mdata/model_devi/user_forward_files (Argument) run_mdata/train/user_forward_files (Argument) simplify_mdata/fp/user_forward_files (Argument) simplify_mdata/model_devi/user_forward_files (Argument) simplify_mdata/train/user_forward_files (Argument) user_fp_params: run_jdata[fp_style=abacus]/user_fp_params (Argument) run_jdata[fp_style=cp2k]/user_fp_params (Argument) username: init_bulk_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) init_reaction_mdata/build/machine[SSHContext]/remote_profile/username (Argument) init_reaction_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) init_reaction_mdata/reaxff/machine[SSHContext]/remote_profile/username (Argument) init_surf_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) run_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) run_mdata/model_devi/machine[SSHContext]/remote_profile/username (Argument) run_mdata/train/machine[SSHContext]/remote_profile/username (Argument) simplify_mdata/fp/machine[SSHContext]/remote_profile/username (Argument) simplify_mdata/model_devi/machine[SSHContext]/remote_profile/username (Argument) simplify_mdata/train/machine[SSHContext]/remote_profile/username (Argument)

V

Vacancy (class in dpgen.auto_test.Vacancy) vacuum_max: init_surf_jdata/vacuum_max (Argument) vacuum_min: init_surf_jdata/vacuum_min (Argument) vacuum_numb: init_surf_jdata/vacuum_numb (Argument)

vacuum_resol: init_surf_jdata/vacuum_resol (Argument) VASP (class in dpgen.auto_test.VASP) VaspInput (class in dpgen.database.vasp) vinet() (in module dpgen.auto_test.lib.mfp_eosfit) vinet_pv() (in module dpgen.auto_test.lib.mfp_eosfit) voigt_to_stress() (in module dpgen.auto_test.lib.util)

W

wait_time: init_bulk_mdata/fp/resources/wait_time (Argument) init_reaction_mdata/build/resources/wait_time (Argument) init_reaction_mdata/fp/resources/wait_time (Argument) init_reaction_mdata/reaxff/resources/wait_time (Argument) init_surf_mdata/fp/resources/wait_time (Argument) run_mdata/fp/resources/wait_time (Argument) run_mdata/model_devi/resources/wait_time (Argument) run_mdata/train/resources/wait_time (Argument) simplify_mdata/fp/resources/wait_time (Argument) simplify_mdata/model_devi/resources/wait_time (Argument) simplify_mdata/train/resources/wait_time (Argument)

worker() (in module dpgen.auto_test.common_prop) write_file() (dpgen.database.vasp.DPPotcar method) write_incar_dict() (in module dpgen.generator.lib.vasp) write_input() (dpgen.database.vasp.VaspInput method) (in module dpgen.auto_test.lib.abacus) write_input_dict() (in module dpgen.generator.lib.pwmat) write_kpt() (in module dpgen.auto_test.lib.abacus) write_model_devi_out() (in module dpgen.generator.lib.make_calypso)

Z

z_min: init_surf_jdata/z_min (Argument)