Index

_

__init__() (d3tales_api.Calculators.calculators.D3Calculator method) (d3tales_api.Calculators.ocelot_transform.ACParser method) (d3tales_api.D3database.d3database.BackDB method) (d3tales_api.D3database.d3database.D3Database method) (d3tales_api.D3database.d3database.DBconnector method) (d3tales_api.D3database.d3database.Expflow method) (d3tales_api.D3database.d3database.FrontDB method) (d3tales_api.D3database.d3database.ParamsDB method) (d3tales_api.D3database.d3database.QueryDB method) (d3tales_api.D3database.d3database.RobotStatusDB method) (d3tales_api.D3database.info_from_smiles.GenerateMolInfo method) (d3tales_api.D3database.restapi.D3talesData method) (d3tales_api.D3database.restapi.RESTAPI method) (d3tales_api.D3database.schema2class.Schema2Class method) (d3tales_api.Processors.back2front.CV2Front method) (d3tales_api.Processors.back2front.DOI2Front method) (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) (d3tales_api.Processors.d3tales_parser.ProcessCA method) (d3tales_api.Processors.d3tales_parser.ProcessCV method) (d3tales_api.Processors.d3tales_parser.ProcessDFT method) (d3tales_api.Processors.d3tales_parser.ProcessNlp method) (d3tales_api.Processors.d3tales_parser.ProcessPotBase method) (d3tales_api.Processors.d3tales_parser.ProcessUvVis method) (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj method) (d3tales_api.Processors.parser_cv.ParseChiBase method) (d3tales_api.Processors.parser_cv.ParseChiCA method) (d3tales_api.Processors.parser_cv.ParseChiCV method) (d3tales_api.Processors.parser_cv.ParseChiESI method) (d3tales_api.Processors.parser_dft.ProcessCCLIB method) (d3tales_api.Processors.parser_dft.ProcessGausLog method) (d3tales_api.Processors.parser_dft.ProcessPsi4Log method) (d3tales_api.Processors.parser_uvvis.ParseExcel method) (d3tales_api.Workflows.D3TaLES_FW.DihedRot method) (d3tales_api.Workflows.D3TaLES_FW.EmailEnd method) (d3tales_api.Workflows.D3TaLES_FW.EmailStart method) (d3tales_api.Workflows.D3TaLES_FW.Energy method) (d3tales_api.Workflows.D3TaLES_FW.InitializeMolecule method) (d3tales_api.Workflows.D3TaLES_FW.MolOpt method) (d3tales_api.Workflows.D3TaLES_FW.Optimization method) (d3tales_api.Workflows.D3TaLES_FW.TDDFT method) (d3tales_api.Workflows.D3TaLES_FW.WTuning method) (d3tales_api.Workflows.Initialize.Mail method) (d3tales_api.Workflows.ParamSet.GausParamSet method) (d3tales_api.Workflows.ParamSet.GaussianParameters method) (d3tales_api.Workflows.ParamSet.VaspParameters method) (d3tales_api.Workflows.ParamSet.VaspParamSet method) (d3tales_api.Workflows.wtuning.WtuningJob method)

A

absorbance_data (d3tales_api.Processors.parser_uvvis.ParseExcel property) ACParser (class in d3tales_api.Calculators.ocelot_transform) addBO2mol() (d3tales_api.Calculators.ocelot_transform.ACParser method) adiabatic_electron_affinity() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) adiabatic_electron_affinity_2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) adiabatic_ionization_energy() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) adiabatic_ionization_energy_2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) all_connections (d3tales_api.Calculators.calculators.D3Calculator property)

alpha_atune() (d3tales_api.Workflows.wtuning.WtuningJob method) alpha_format() (d3tales_api.Workflows.wtuning.WtuningJob method) alpha_iopstr (d3tales_api.Workflows.wtuning.WtuningJob property) alpha_tune() (d3tales_api.Workflows.wtuning.WtuningJob method) apparatus_by_id (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) ApproveJobs (class in d3tales_api.Processors.processing_firetasks) array_checker() (d3tales_api.D3database.d3database.D3Database method) atuning_cycle() (d3tales_api.Workflows.wtuning.WtuningJob method) AvgEHalfCalculator (class in d3tales_api.Calculators.calculators)

B

BackDB (class in d3tales_api.D3database.d3database) base64_to_image() (in module d3tales_api.D3database.info_from_smiles) beta_iopstr (d3tales_api.Workflows.wtuning.WtuningJob property)

BO_is_OK() (d3tales_api.Calculators.ocelot_transform.ACParser method) break_list() (in module d3tales_api.Processors.parser_cv) break_scan_data() (in module d3tales_api.Processors.parser_cv)

C

calc_tuple_list() (in module d3tales_api.D3database.dft_calculation_list) calculate() (d3tales_api.Calculators.calculators.AvgEHalfCalculator method) (d3tales_api.Calculators.calculators.CAResistanceCalculator method) (d3tales_api.Calculators.calculators.ConcentrationCalculator method) (d3tales_api.Calculators.calculators.CVChargeTransferCalculator method) (d3tales_api.Calculators.calculators.CVDiffusionCalculator method) (d3tales_api.Calculators.calculators.D3Calculator method) (d3tales_api.Calculators.calculators.DeltaGSolvCalc method) (d3tales_api.Calculators.calculators.DirtyElectrodeDetector method) (d3tales_api.Calculators.calculators.EnergyDiffCalc method) (d3tales_api.Calculators.calculators.RadBuriedVolCalc method) (d3tales_api.Calculators.calculators.RadicalSpinCalc method) (d3tales_api.Calculators.calculators.RedoxPotentialCalc method) (d3tales_api.Calculators.calculators.RelaxationCalc method) (d3tales_api.Calculators.calculators.ReorganizationCalc method) (d3tales_api.Calculators.calculators.RMSDCalc method) (d3tales_api.Calculators.calculators.RSSCalc method) calculate_plotting() (d3tales_api.Processors.parser_cv.ParseChiCV method) calculate_prop() (d3tales_api.Processors.parser_cv.ParseChiCV method) calculation_list() (in module d3tales_api.D3database.dft_calculation_list)

CAResistanceCalculator (class in d3tales_api.Calculators.calculators) cclib_parse() (d3tales_api.Processors.parser_dft.ProcessCCLIB method) check_extr_props() (d3tales_api.Processors.back2front.DOI2Front method) check_id() (d3tales_api.D3database.d3database.ParamsDB method) check_if_in_db() (d3tales_api.D3database.d3database.FrontDB method) check_wflow_name() (d3tales_api.D3database.d3database.RobotStatusDB method) chiral_stereo_check() (in module d3tales_api.Calculators.ocelot_transform) cir_convert() (d3tales_api.Processors.back2front.DOI2Front static method) clean_charges() (in module d3tales_api.Calculators.ocelot_transform) ConcentrationCalculator (class in d3tales_api.Calculators.calculators) conditions (d3tales_api.Processors.d3tales_parser.ProcessDFT property) cookies (d3tales_api.D3database.restapi.RESTAPI property) csrftoken (d3tales_api.D3database.restapi.RESTAPI property) CV2Front (class in d3tales_api.Processors.back2front) cv_meta_calcs() (d3tales_api.Processors.back2front.CV2Front method) cv_metadata (d3tales_api.Processors.expflow_parser.ProcessExperimentRun property) CVChargeTransferCalculator (class in d3tales_api.Calculators.calculators) CVDescriptorCalculator (class in d3tales_api.Calculators.calculators) CVDiffusionCalculator (class in d3tales_api.Calculators.calculators) CVPlotter (class in d3tales_api.Calculators.plotters)

D

D3Calculator (class in d3tales_api.Calculators.calculators) D3Database (class in d3tales_api.D3database.d3database) D3Plotter (class in d3tales_api.Calculators.plotters) d3tales_api module d3tales_api.Calculators module d3tales_api.Calculators.calculators module d3tales_api.Calculators.ocelot_transform module d3tales_api.Calculators.plotters module d3tales_api.Calculators.utils module d3tales_api.D3database module d3tales_api.D3database.d3database module d3tales_api.D3database.dft_calculation_list module d3tales_api.D3database.info_from_smiles module d3tales_api.D3database.restapi module d3tales_api.D3database.schema2class module d3tales_api.D3database.schema2model module d3tales_api.database_info module d3tales_api.Processors module d3tales_api.Processors.back2front module d3tales_api.Processors.d3tales_parser module d3tales_api.Processors.expflow_parser module d3tales_api.Processors.parser_cv module d3tales_api.Processors.parser_dft module d3tales_api.Processors.parser_ir module

d3tales_api.Processors.parser_uvvis module d3tales_api.Processors.processing_firetasks module d3tales_api.Workflows module d3tales_api.Workflows.D3TaLES_FW module d3tales_api.Workflows.Gaussian module d3tales_api.Workflows.Gromacs module d3tales_api.Workflows.Initialize module d3tales_api.Workflows.ParamSet module d3tales_api.Workflows.utils module d3tales_api.Workflows.wf_writer module d3tales_api.Workflows.wtuning module d3tales_wf() (in module d3tales_api.Workflows.wf_writer) D3talesData (class in d3tales_api.D3database.restapi) data_dict (d3tales_api.Processors.d3tales_parser.ProcessCA property) (d3tales_api.Processors.d3tales_parser.ProcessCV property) (d3tales_api.Processors.d3tales_parser.ProcessDFT property) (d3tales_api.Processors.d3tales_parser.ProcessNlp property) (d3tales_api.Processors.d3tales_parser.ProcessPotBase property) data_format() (d3tales_api.Processors.d3tales_parser.ProcessPotBase static method) date_recorded (d3tales_api.Processors.parser_uvvis.ParseExcel property) db_info_generator() (in module d3tales_api.database_info) DBconnector (class in d3tales_api.D3database.d3database) DeltaGSolvCalc (class in d3tales_api.Calculators.calculators) description() (d3tales_api.Calculators.calculators.D3Calculator method) determine_model_name() (in module d3tales_api.D3database.schema2model) DFTSpecPlotter (class in d3tales_api.Calculators.plotters) dict2obj() (in module d3tales_api.Calculators.utils) DihedRot (class in d3tales_api.Workflows.D3TaLES_FW) dipole_moments (d3tales_api.Processors.parser_dft.ProcessGausLog property) DirtyElectrodeDetector (class in d3tales_api.Calculators.calculators) DOI2Front (class in d3tales_api.Processors.back2front) dot2dict() (d3tales_api.D3database.d3database.D3Database static method) download_article() (d3tales_api.Processors.d3tales_parser.ProcessNlp method)

E

e_half() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) e_halfs (d3tales_api.Processors.back2front.CV2Front property) electron_reorganization_energy() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) EmailEnd (class in d3tales_api.Workflows.D3TaLES_FW) EmailFinished (class in d3tales_api.Workflows.Initialize) EmailStart (class in d3tales_api.Workflows.D3TaLES_FW) EmailStarting (class in d3tales_api.Workflows.Initialize)

Energy (class in d3tales_api.Workflows.D3TaLES_FW) EnergyDiffCalc (class in d3tales_api.Calculators.calculators) exists (d3tales_api.D3database.d3database.RobotStatusDB property) Expflow (class in d3tales_api.D3database.d3database) extract_abs() (d3tales_api.Workflows.wtuning.WtuningJob static method) extract_energy() (d3tales_api.Workflows.wtuning.WtuningJob static method) extract_value_unit() (d3tales_api.Processors.parser_cv.ParseChiBase static method)

F

field_checker() (d3tales_api.D3database.d3database.D3Database method) FileTransferTask (class in d3tales_api.Processors.processing_firetasks) find_data() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) find_lowest_e_conf() (in module d3tales_api.D3database.info_from_smiles) float_from_str() (in module d3tales_api.Processors.d3tales_parser) from_data() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization class method) from_dataframe() (d3tales_api.Processors.d3tales_parser.ProcessNlp class method)

from_html() (d3tales_api.Processors.d3tales_parser.ProcessNlp class method) from_json() (d3tales_api.Processors.back2front.CV2Front class method) (d3tales_api.Processors.back2front.DOI2Front class method) (d3tales_api.Workflows.ParamSet.GausParamSet static method) (d3tales_api.Workflows.ParamSet.VaspParamSet static method) from_parsed_json() (d3tales_api.Processors.d3tales_parser.ProcessNlp class method) from_prop_list() (d3tales_api.Processors.d3tales_parser.ProcessNlp class method) FrontDB (class in d3tales_api.D3database.d3database)

G

Gaus2FrontCharacterization (class in d3tales_api.Processors.back2front) GausParamSet (class in d3tales_api.Workflows.ParamSet) gauss_in_gen() (in module d3tales_api.Workflows.wtuning) gauss_run() (d3tales_api.Workflows.wtuning.WtuningJob static method) GaussianBase (class in d3tales_api.Workflows.Gaussian) GaussianParameters (class in d3tales_api.Workflows.ParamSet) generate_gaussian_input() (in module d3tales_api.Workflows.utils) generate_hash() (d3tales_api.Processors.back2front.CV2Front static method) generate_id() (d3tales_api.D3database.d3database.FrontDB method) GenerateMolInfo (class in d3tales_api.D3database.info_from_smiles) geo_opt() (d3tales_api.Workflows.wtuning.WtuningJob method) get_affiliations() (d3tales_api.Processors.d3tales_parser.ProcessNlp static method) get_all_data() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) get_apparatus() (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj method) get_atomic_charge() (d3tales_api.Calculators.ocelot_transform.ACParser static method) get_basic_info() (d3tales_api.Processors.d3tales_parser.ProcessNlp method) get_BO() (d3tales_api.Calculators.ocelot_transform.ACParser static method) get_bonds() (d3tales_api.Calculators.ocelot_transform.ACParser static method) get_central_dihed() (in module d3tales_api.Workflows.utils) get_client() (d3tales_api.D3database.restapi.RESTAPI method) get_collection() (d3tales_api.D3database.d3database.DBconnector method) get_concentration() (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj method) get_conditions() (d3tales_api.Processors.back2front.CV2Front method) get_data() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) get_data_calcs() (d3tales_api.Processors.parser_cv.ParseChiCA method) get_database() (d3tales_api.D3database.d3database.DBconnector method) get_db_geom() (in module d3tales_api.Workflows.utils) get_electrode() (d3tales_api.Processors.expflow_parser.ProcessExperimentRun method)

get_electrode_potential() (in module d3tales_api.Calculators.utils) get_freq_dicts() (d3tales_api.Processors.parser_dft.ProcessCCLIB static method) get_geometry() (d3tales_api.D3database.d3database.BackDB method) get_groundState() (in module d3tales_api.Workflows.utils) get_hash_id() (in module d3tales_api.Workflows.utils) get_id() (in module d3tales_api.Processors.expflow_parser) get_literature_data() (d3tales_api.Processors.back2front.DOI2Front method) get_main_text() (d3tales_api.Processors.d3tales_parser.ProcessNlp method) get_master_df() (d3tales_api.D3database.restapi.D3talesData method) get_mol_id() (d3tales_api.Processors.back2front.DOI2Front method) get_mol_info() (d3tales_api.D3database.info_from_smiles.GenerateMolInfo method) get_param_quantity() (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj static method) get_periodic_table() (in module d3tales_api.Calculators.utils) get_pmgmol() (d3tales_api.Processors.parser_dft.ProcessGausLog static method) get_process() (d3tales_api.D3database.restapi.RESTAPI method) get_prop() (d3tales_api.D3database.d3database.RobotStatusDB method) get_prop_data() (d3tales_api.D3database.restapi.D3talesData method) get_radical_stability_score() (d3tales_api.Processors.parser_dft.ProcessCCLIB method) get_reagents() (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj method) get_required_string() (in module d3tales_api.D3database.schema2model) get_scfs() (in module d3tales_api.Workflows.utils) get_sites_dict() (d3tales_api.Processors.parser_dft.ProcessCCLIB static method) get_solvent_info() (d3tales_api.Processors.parser_dft.ProcessGausLog method) get_tddft_excitations() (d3tales_api.Processors.parser_dft.ProcessGausLog static method) (in module d3tales_api.Workflows.utils) get_UA_pairs() (d3tales_api.Calculators.ocelot_transform.ACParser static method) get_valence_info() (d3tales_api.Calculators.ocelot_transform.ACParser method) getUADU() (d3tales_api.Calculators.ocelot_transform.ACParser static method)

H

hash_id (d3tales_api.Processors.d3tales_parser.ProcessDFT property) hash_id() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization static method) hf_wf() (in module d3tales_api.Workflows.wf_writer) hist_1d() (d3tales_api.D3database.restapi.D3talesData method)

hist_2d() (d3tales_api.D3database.restapi.D3talesData method) hole_reorganization_energy() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) homo_lumo (d3tales_api.Processors.parser_dft.ProcessGausLog property) huckaba_wf() (in module d3tales_api.Workflows.wf_writer)

I

image_to_base64() (in module d3tales_api.D3database.info_from_smiles) init_rdmol() (d3tales_api.Calculators.ocelot_transform.ACParser method) InitializeMolecule (class in d3tales_api.Workflows.D3TaLES_FW) insert() (d3tales_api.D3database.d3database.D3Database method)

instrument_name (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) integration_time (d3tales_api.Processors.parser_uvvis.ParseExcel property) iop_route_params (d3tales_api.Workflows.wtuning.WtuningJob property) is_groundState (d3tales_api.Processors.d3tales_parser.ProcessDFT property)

J

json2obj() (in module d3tales_api.Calculators.utils) just_anion() (in module d3tales_api.Workflows.wf_writer)

just_initialize() (in module d3tales_api.Workflows.wf_writer) just_nmr() (in module d3tales_api.Workflows.wf_writer) just_tddft() (in module d3tales_api.Workflows.wf_writer)

L

live_plot() (d3tales_api.Calculators.plotters.CVPlotter method) (d3tales_api.Calculators.plotters.DFTSpecPlotter method)

live_plot_multi() (d3tales_api.Calculators.plotters.CVPlotter method) log_add() (d3tales_api.Workflows.wtuning.WtuningJob method)

M

Mail (class in d3tales_api.Workflows.Initialize) make_author_entry() (d3tales_api.Processors.d3tales_parser.ProcessNlp method) make_connections() (d3tales_api.Calculators.calculators.D3Calculator method) make_query() (d3tales_api.D3database.d3database.D3Database method) (d3tales_api.D3database.d3database.QueryDB method) md_table() (d3tales_api.D3database.schema2class.Schema2Class method) middle_sweep() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) mkdir_p() (in module d3tales_api.Processors.processing_firetasks) module d3tales_api d3tales_api.Calculators d3tales_api.Calculators.calculators d3tales_api.Calculators.ocelot_transform d3tales_api.Calculators.plotters d3tales_api.Calculators.utils d3tales_api.D3database d3tales_api.D3database.d3database d3tales_api.D3database.dft_calculation_list d3tales_api.D3database.info_from_smiles d3tales_api.D3database.restapi d3tales_api.D3database.schema2class d3tales_api.D3database.schema2model d3tales_api.database_info d3tales_api.Processors d3tales_api.Processors.back2front d3tales_api.Processors.d3tales_parser d3tales_api.Processors.expflow_parser d3tales_api.Processors.parser_cv d3tales_api.Processors.parser_dft d3tales_api.Processors.parser_ir d3tales_api.Processors.parser_uvvis d3tales_api.Processors.processing_firetasks d3tales_api.Workflows d3tales_api.Workflows.D3TaLES_FW d3tales_api.Workflows.Gaussian d3tales_api.Workflows.Gromacs d3tales_api.Workflows.Initialize d3tales_api.Workflows.ParamSet d3tales_api.Workflows.utils d3tales_api.Workflows.wf_writer d3tales_api.Workflows.wtuning

mol_info (d3tales_api.Processors.d3tales_parser.ProcessDFT property) (d3tales_api.Processors.d3tales_parser.ProcessPotBase property) molecule_id (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) MoleculeInit (class in d3tales_api.Workflows.Initialize) MolOpt (class in d3tales_api.Workflows.D3TaLES_FW)

N

no_sql_data (d3tales_api.Processors.d3tales_parser.ProcessUvVis property)

O

omega (d3tales_api.Processors.parser_dft.ProcessGausLog property) omega_extract() (d3tales_api.Workflows.wtuning.WtuningJob static method) omega_FindC() (d3tales_api.Workflows.wtuning.WtuningJob method) omega_format() (d3tales_api.Workflows.wtuning.WtuningJob method) omega_gauss_do() (d3tales_api.Workflows.wtuning.WtuningJob method) omega_iopstr (d3tales_api.Workflows.wtuning.WtuningJob property)

omega_tune() (d3tales_api.Workflows.wtuning.WtuningJob method) omega_wtune() (d3tales_api.Workflows.wtuning.WtuningJob method) Optimization (class in d3tales_api.Workflows.D3TaLES_FW) orig_conditions() (in module d3tales_api.Workflows.utils) orig_hash_id() (in module d3tales_api.Workflows.utils) oxidation_potential() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method)

P

ParamsDB (class in d3tales_api.D3database.d3database) parse() (d3tales_api.Calculators.ocelot_transform.ACParser method) parse_bonds() (d3tales_api.Calculators.ocelot_transform.ACParser method) parse_file() (d3tales_api.Processors.parser_uvvis.ParseExcel method) parse_model() (in module d3tales_api.D3database.schema2model) parse_tddft() (d3tales_api.Processors.parser_dft.ProcessGausLog method) (in module d3tales_api.Workflows.utils) ParseChiBase (class in d3tales_api.Processors.parser_cv) ParseChiCA (class in d3tales_api.Processors.parser_cv) ParseChiCV (class in d3tales_api.Processors.parser_cv) ParseChiESI (class in d3tales_api.Processors.parser_cv) ParseExcel (class in d3tales_api.Processors.parser_uvvis) path_insert() (d3tales_api.D3database.d3database.D3Database method) pcm_info (d3tales_api.Processors.parser_dft.ProcessGausLog property) peak_splittings() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) peaks() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) peaks_for_analysis() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) plot_data() (d3tales_api.Calculators.plotters.CVPlotter method) (d3tales_api.Calculators.plotters.D3Plotter method) (d3tales_api.Calculators.plotters.DFTSpecPlotter method)

pmgmol_to_rdmol() (in module d3tales_api.Calculators.ocelot_transform) post_job() (d3tales_api.Workflows.Gaussian.GaussianBase method) post_process() (d3tales_api.D3database.restapi.RESTAPI method) pot_conditions (d3tales_api.Processors.d3tales_parser.ProcessPotBase property) process() (d3tales_api.Processors.back2front.CV2Front method) ProcessCA (class in d3tales_api.Processors.d3tales_parser) ProcessCCLIB (class in d3tales_api.Processors.parser_dft) ProcessCV (class in d3tales_api.Processors.d3tales_parser) ProcessDFT (class in d3tales_api.Processors.d3tales_parser) ProcessExperimentRun (class in d3tales_api.Processors.expflow_parser) ProcessExpFlowObj (class in d3tales_api.Processors.expflow_parser) ProcessFile (class in d3tales_api.Processors.processing_firetasks) ProcessGausLog (class in d3tales_api.Processors.parser_dft) ProcessNlp (class in d3tales_api.Processors.d3tales_parser) ProcessPotBase (class in d3tales_api.Processors.d3tales_parser) ProcessPsi4Log (class in d3tales_api.Processors.parser_dft) ProcessUvVis (class in d3tales_api.Processors.d3tales_parser) prominent_peaks() (d3tales_api.Calculators.calculators.CVDescriptorCalculator static method) prop_dict() (d3tales_api.Processors.back2front.CV2Front method) property_by_action() (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj method)

Q

QueryDB (class in d3tales_api.D3database.d3database)

R

RadBuriedVolCalc (class in d3tales_api.Calculators.calculators) RadicalSpinCalc (class in d3tales_api.Calculators.calculators) reagent_format() (d3tales_api.Processors.d3tales_parser.ProcessPotBase static method) reagents_by_id (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) redox_mol (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) redox_mol_concentration (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) RedoxPotentialCalc (class in d3tales_api.Calculators.calculators) reduction_potential() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) relaxation_anion1_groundState() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) relaxation_cation1_groundState() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) relaxation_groundState_anion1() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) relaxation_groundState_cation1() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) RelaxationCalc (class in d3tales_api.Calculators.calculators) ReorganizationCalc (class in d3tales_api.Calculators.calculators) resistance (d3tales_api.Processors.parser_cv.ParseChiCA property) RESTAPI (class in d3tales_api.D3database.restapi) return_descriptor_dict() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) reversibility() (d3tales_api.Calculators.calculators.CVDescriptorCalculator method) rgetattr() (in module d3tales_api.Calculators.utils) rgetkeys() (d3tales_api.D3database.restapi.D3talesData method) (in module d3tales_api.Calculators.utils) rmsd_anion1_anion2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) rmsd_cation1_cation2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) rmsd_groundState_anion1() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) rmsd_groundState_cation1() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) RMSDCalc (class in d3tales_api.Calculators.calculators)

RobotStatusDB (class in d3tales_api.D3database.d3database) RSSCalc (class in d3tales_api.Calculators.calculators) run_check() (d3tales_api.Workflows.Gaussian.GaussianBase method) run_task() (d3tales_api.Processors.processing_firetasks.ApproveJobs method) (d3tales_api.Processors.processing_firetasks.FileTransferTask method) (d3tales_api.Processors.processing_firetasks.ProcessFile method) (d3tales_api.Processors.processing_firetasks.SendToStorage method) (d3tales_api.Processors.processing_firetasks.UpdateApprovalStatus method) (d3tales_api.Processors.processing_firetasks.UpdateBackendDB method) (d3tales_api.Processors.processing_firetasks.UpdateFrontendDB method) (d3tales_api.Processors.processing_firetasks.UpdateUserDB method) (d3tales_api.Workflows.Gaussian.RunGaussianDihedRot method) (d3tales_api.Workflows.Gaussian.RunGaussianEnergy method) (d3tales_api.Workflows.Gaussian.RunGaussianOpt method) (d3tales_api.Workflows.Gaussian.RunGaussianTDDFT method) (d3tales_api.Workflows.Gaussian.RunWtuning method) (d3tales_api.Workflows.Initialize.EmailFinished method) (d3tales_api.Workflows.Initialize.EmailStarting method) (d3tales_api.Workflows.Initialize.MoleculeInit method) RunGaussianDihedRot (class in d3tales_api.Workflows.Gaussian) RunGaussianEnergy (class in d3tales_api.Workflows.Gaussian) RunGaussianOpt (class in d3tales_api.Workflows.Gaussian) RunGaussianTDDFT (class in d3tales_api.Workflows.Gaussian) runtime (d3tales_api.Processors.parser_dft.ProcessGausLog property) runtime_from_log() (in module d3tales_api.Workflows.utils) RunWtuning (class in d3tales_api.Workflows.Gaussian)

S

Schema2Class (class in d3tales_api.D3database.schema2class) send() (d3tales_api.Workflows.Initialize.Mail method) SendToStorage (class in d3tales_api.Processors.processing_firetasks) set_atomic_charges() (d3tales_api.Calculators.ocelot_transform.ACParser method) set_atomic_radicals() (d3tales_api.Calculators.ocelot_transform.ACParser method) sett() (in module d3tales_api.Workflows.ParamSet) setup_calc() (d3tales_api.Workflows.Gaussian.GaussianBase method) setup_files() (d3tales_api.Workflows.Gaussian.GaussianBase method)

solv_wf() (in module d3tales_api.Workflows.wf_writer) solvation_energy() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) solvent (d3tales_api.Processors.expflow_parser.ProcessExpFlowObj property) source_groups_generator() (in module d3tales_api.database_info) specialized_job() (in module d3tales_api.Workflows.wf_writer) species_descriptors (d3tales_api.Processors.back2front.Gaus2FrontCharacterization property) sql_absorbance_data (d3tales_api.Processors.d3tales_parser.ProcessUvVis property) sql_data (d3tales_api.Processors.d3tales_parser.ProcessUvVis property) start_from_smiles() (in module d3tales_api.Workflows.utils)

T

TDDFT (class in d3tales_api.Workflows.D3TaLES_FW) test_path() (in module d3tales_api.Processors.processing_firetasks)

to_dict() (d3tales_api.Workflows.wtuning.WtuningJob method) to_file() (d3tales_api.Workflows.wtuning.WtuningJob method) tuning_parameter (d3tales_api.Processors.parser_dft.ProcessGausLog property)

U

unit_conversion() (in module d3tales_api.Calculators.utils) update_status() (d3tales_api.D3database.d3database.RobotStatusDB method) UpdateApprovalStatus (class in d3tales_api.Processors.processing_firetasks)

UpdateBackendDB (class in d3tales_api.Processors.processing_firetasks) UpdateFrontendDB (class in d3tales_api.Processors.processing_firetasks) UpdateUserDB (class in d3tales_api.Processors.processing_firetasks)

V

valence_electron() (in module d3tales_api.Calculators.ocelot_transform) valences_not_too_large() (d3tales_api.Calculators.ocelot_transform.ACParser static method) VaspParameters (class in d3tales_api.Workflows.ParamSet) VaspParamSet (class in d3tales_api.Workflows.ParamSet)

vertical_electron_affinity() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) vertical_electron_affinity_2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) vertical_ionization_energy() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method) vertical_ionization_energy_2() (d3tales_api.Processors.back2front.Gaus2FrontCharacterization method)

W

write_nto() (in module d3tales_api.Workflows.utils) WTuning (class in d3tales_api.Workflows.D3TaLES_FW)

wtuning_cycle() (d3tales_api.Workflows.wtuning.WtuningJob method) WtuningJob (class in d3tales_api.Workflows.wtuning)

Z

zip_files() (in module d3tales_api.Workflows.utils)