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
DataFormatDataFormat.ANYWARE_OUTPUT_DIRDataFormat.CP2K_OUTPUTDataFormat.CP2K_OUTPUT_DIRDataFormat.DEEPMD_MODELDataFormat.DEEPMD_NPYDataFormat.DEEPMD_OUTPUT_DIRDataFormat.EXTXYZDataFormat.LAMMPS_OUTPUT_DIRDataFormat.LASP_LAMMPS_OUT_DIRDataFormat.VASP_OUTPUT_DIRDataFormat.VASP_POSCARDataFormat.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
CllDeepmdContextCllDeepmdContextConfigCllDeepmdInputCllDeepmdInputConfigCllDeepmdInputConfig.compress_modelCllDeepmdInputConfig.dp_train_optsCllDeepmdInputConfig.fixture_modelsCllDeepmdInputConfig.group_by_formulaCllDeepmdInputConfig.ignore_errorCllDeepmdInputConfig.init_datasetCllDeepmdInputConfig.init_from_previousCllDeepmdInputConfig.input_modifier_fnCllDeepmdInputConfig.input_templateCllDeepmdInputConfig.isolate_outliersCllDeepmdInputConfig.model_numCllDeepmdInputConfig.outlier_f_cutoffCllDeepmdInputConfig.outlier_weightCllDeepmdInputConfig.pretrained_modelCllDeepmdInputConfig.train_dwCllDeepmdInputConfig.DwTraningConfig
GenericDeepmdOutputcll_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
CllLammpsContextCllLammpsContextConfigCllLammpsInputCllLammpsInputConfigCllLammpsInputConfig.broadcast_varsCllLammpsInputConfig.custom_ffCllLammpsInputConfig.ensembleCllLammpsInputConfig.explore_varsCllLammpsInputConfig.fep_optsCllLammpsInputConfig.fix_statementCllLammpsInputConfig.ignore_errorCllLammpsInputConfig.input_templateCllLammpsInputConfig.n_wiseCllLammpsInputConfig.no_pbcCllLammpsInputConfig.nstepsCllLammpsInputConfig.plumed_configCllLammpsInputConfig.preset_templateCllLammpsInputConfig.sample_freqCllLammpsInputConfig.system_filesCllLammpsInputConfig.template_varsCllLammpsInputConfig.timestepCllLammpsInputConfig.type_aliasCllLammpsInputConfig.assert_var()CllLammpsInputConfig.validate_domainCllLammpsInputConfig.validate_explore_variants
FepOptionsGenericLammpsOutputLammpsInputTemplatecll_lammps()get_ensemble()get_types_template_vars()make_lammps_task_dirs()
- ai2_kit.domain.lasp module
- ai2_kit.domain.selector module
CllModelDevSelectorContextCllModelDeviSelectorInputCllModelDeviSelectorInputConfigCllModelDeviSelectorInputConfig.asap_optionsCllModelDeviSelectorInputConfig.f_trust_hiCllModelDeviSelectorInputConfig.f_trust_loCllModelDeviSelectorInputConfig.max_decent_per_trajCllModelDeviSelectorInputConfig.new_explore_system_qCllModelDeviSelectorInputConfig.screening_fnCllModelDeviSelectorInputConfig.workersCllModelDeviSelectorInputConfig.AsapOptionsCllModelDeviSelectorInputConfig.AsapOptions.clusterCllModelDeviSelectorInputConfig.AsapOptions.descriptorCllModelDeviSelectorInputConfig.AsapOptions.dim_reducerCllModelDeviSelectorInputConfig.AsapOptions.disableCllModelDeviSelectorInputConfig.AsapOptions.limit_per_clusterCllModelDeviSelectorInputConfig.AsapOptions.sort_by_ssw_energy
CllModelDeviSelectorOutputbulk_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