ai2_kit.domain package#
Submodules#
- ai2_kit.domain.anyware module
- ai2_kit.domain.asap module
- ai2_kit.domain.constant module
- ai2_kit.domain.cp2k module
- ai2_kit.domain.data module
DataFormat
DataFormat.ANYWARE_OUTPUT_DIR
DataFormat.CP2K_OUTPUT
DataFormat.CP2K_OUTPUT_DIR
DataFormat.DEEPMD_MODEL
DataFormat.DEEPMD_NPY
DataFormat.DEEPMD_OUTPUT_DIR
DataFormat.EXTXYZ
DataFormat.LAMMPS_OUTPUT_DIR
DataFormat.LASP_LAMMPS_OUT_DIR
DataFormat.VASP_OUTPUT_DIR
DataFormat.VASP_POSCAR
DataFormat.VASP_XML
artifacts_to_ase_atoms()
artifacts_to_ase_atoms_v2()
ase_atoms_to_cp2k_input_data()
convert_to_lammps_input_data()
get_data_format()
- ai2_kit.domain.deepmd module
CllDeepmdContext
CllDeepmdContextConfig
CllDeepmdInput
CllDeepmdInputConfig
CllDeepmdInputConfig.compress_model
CllDeepmdInputConfig.dp_train_opts
CllDeepmdInputConfig.fixture_models
CllDeepmdInputConfig.group_by_formula
CllDeepmdInputConfig.ignore_error
CllDeepmdInputConfig.init_dataset
CllDeepmdInputConfig.init_from_previous
CllDeepmdInputConfig.input_modifier_fn
CllDeepmdInputConfig.input_template
CllDeepmdInputConfig.isolate_outliers
CllDeepmdInputConfig.model_num
CllDeepmdInputConfig.outlier_f_cutoff
CllDeepmdInputConfig.outlier_weight
CllDeepmdInputConfig.pretrained_model
CllDeepmdInputConfig.train_dw
CllDeepmdInputConfig.DwTraningConfig
GenericDeepmdOutput
cll_deepmd()
make_deepmd_dataset()
make_deepmd_input()
make_deepmd_task_dirs()
- ai2_kit.domain.dpff module
- ai2_kit.domain.iface module
- ai2_kit.domain.lammps module
CllLammpsContext
CllLammpsContextConfig
CllLammpsInput
CllLammpsInputConfig
CllLammpsInputConfig.broadcast_vars
CllLammpsInputConfig.custom_ff
CllLammpsInputConfig.ensemble
CllLammpsInputConfig.explore_vars
CllLammpsInputConfig.fep_opts
CllLammpsInputConfig.fix_statement
CllLammpsInputConfig.ignore_error
CllLammpsInputConfig.input_template
CllLammpsInputConfig.n_wise
CllLammpsInputConfig.no_pbc
CllLammpsInputConfig.nsteps
CllLammpsInputConfig.plumed_config
CllLammpsInputConfig.preset_template
CllLammpsInputConfig.sample_freq
CllLammpsInputConfig.system_files
CllLammpsInputConfig.template_vars
CllLammpsInputConfig.timestep
CllLammpsInputConfig.type_alias
CllLammpsInputConfig.assert_var()
CllLammpsInputConfig.validate_domain
CllLammpsInputConfig.validate_explore_variants
FepOptions
GenericLammpsOutput
LammpsInputTemplate
cll_lammps()
get_ensemble()
get_types_template_vars()
make_lammps_task_dirs()
- ai2_kit.domain.lasp module
- ai2_kit.domain.selector module
CllModelDevSelectorContext
CllModelDeviSelectorInput
CllModelDeviSelectorInputConfig
CllModelDeviSelectorInputConfig.asap_options
CllModelDeviSelectorInputConfig.f_trust_hi
CllModelDeviSelectorInputConfig.f_trust_lo
CllModelDeviSelectorInputConfig.max_decent_per_traj
CllModelDeviSelectorInputConfig.new_explore_system_q
CllModelDeviSelectorInputConfig.screening_fn
CllModelDeviSelectorInputConfig.workers
CllModelDeviSelectorInputConfig.AsapOptions
CllModelDeviSelectorInputConfig.AsapOptions.cluster
CllModelDeviSelectorInputConfig.AsapOptions.descriptor
CllModelDeviSelectorInputConfig.AsapOptions.dim_reducer
CllModelDeviSelectorInputConfig.AsapOptions.disable
CllModelDeviSelectorInputConfig.AsapOptions.limit_per_cluster
CllModelDeviSelectorInputConfig.AsapOptions.sort_by_ssw_energy
CllModelDeviSelectorOutput
bulk_select_distinct_structures()
bulk_select_structures_by_model_devi()
cll_model_devi_selector()
select_distinct_structures()
select_structures_by_model_devi()
- ai2_kit.domain.updater module
- ai2_kit.domain.util module
- ai2_kit.domain.vasp module