d3tales_api package
Subpackages
- d3tales_api.Calculators package
- Submodules
- d3tales_api.Calculators.calculators module
AvgEHalfCalculator
CAResistanceCalculator
CVChargeTransferCalculator
CVDescriptorCalculator
CVDiffusionCalculator
ConcentrationCalculator
D3Calculator
DeltaGSolvCalc
DirtyElectrodeDetector
EnergyDiffCalc
RMSDCalc
RSSCalc
RadBuriedVolCalc
RadicalSpinCalc
RedoxPotentialCalc
RelaxationCalc
ReorganizationCalc
- d3tales_api.Calculators.ocelot_transform module
ACParser
ACParser.BO_is_OK()
ACParser.__init__()
ACParser.addBO2mol()
ACParser.getUADU()
ACParser.get_BO()
ACParser.get_UA_pairs()
ACParser.get_atomic_charge()
ACParser.get_bonds()
ACParser.get_valence_info()
ACParser.init_rdmol()
ACParser.parse()
ACParser.parse_bonds()
ACParser.set_atomic_charges()
ACParser.set_atomic_radicals()
ACParser.valences_not_too_large()
chiral_stereo_check()
clean_charges()
pmgmol_to_rdmol()
valence_electron()
- d3tales_api.Calculators.plotters module
- d3tales_api.Calculators.utils module
- Module contents
- d3tales_api.D3database package
- Submodules
- 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
- Module contents
- d3tales_api.Processors package
- Submodules
- d3tales_api.Processors.back2front module
CV2Front
DOI2Front
Gaus2FrontCharacterization
Gaus2FrontCharacterization.__init__()
Gaus2FrontCharacterization.adiabatic_electron_affinity()
Gaus2FrontCharacterization.adiabatic_electron_affinity_2()
Gaus2FrontCharacterization.adiabatic_ionization_energy()
Gaus2FrontCharacterization.adiabatic_ionization_energy_2()
Gaus2FrontCharacterization.electron_reorganization_energy()
Gaus2FrontCharacterization.find_data()
Gaus2FrontCharacterization.from_data()
Gaus2FrontCharacterization.get_all_data()
Gaus2FrontCharacterization.get_data()
Gaus2FrontCharacterization.hash_id()
Gaus2FrontCharacterization.hole_reorganization_energy()
Gaus2FrontCharacterization.oxidation_potential()
Gaus2FrontCharacterization.reduction_potential()
Gaus2FrontCharacterization.relaxation_anion1_groundState()
Gaus2FrontCharacterization.relaxation_cation1_groundState()
Gaus2FrontCharacterization.relaxation_groundState_anion1()
Gaus2FrontCharacterization.relaxation_groundState_cation1()
Gaus2FrontCharacterization.return_descriptor_dict()
Gaus2FrontCharacterization.rmsd_anion1_anion2()
Gaus2FrontCharacterization.rmsd_cation1_cation2()
Gaus2FrontCharacterization.rmsd_groundState_anion1()
Gaus2FrontCharacterization.rmsd_groundState_cation1()
Gaus2FrontCharacterization.solvation_energy()
Gaus2FrontCharacterization.species_descriptors
Gaus2FrontCharacterization.vertical_electron_affinity()
Gaus2FrontCharacterization.vertical_electron_affinity_2()
Gaus2FrontCharacterization.vertical_ionization_energy()
Gaus2FrontCharacterization.vertical_ionization_energy_2()
- d3tales_api.Processors.d3tales_parser module
- d3tales_api.Processors.expflow_parser module
ProcessExpFlowObj
ProcessExpFlowObj.__init__()
ProcessExpFlowObj.apparatus_by_id
ProcessExpFlowObj.get_apparatus()
ProcessExpFlowObj.get_concentration()
ProcessExpFlowObj.get_param_quantity()
ProcessExpFlowObj.get_reagents()
ProcessExpFlowObj.instrument_name
ProcessExpFlowObj.molecule_id
ProcessExpFlowObj.property_by_action()
ProcessExpFlowObj.reagents_by_id
ProcessExpFlowObj.redox_mol
ProcessExpFlowObj.redox_mol_concentration
ProcessExpFlowObj.solvent
ProcessExperimentRun
get_id()
- d3tales_api.Processors.parser_cv module
- d3tales_api.Processors.parser_dft module
ProcessCCLIB
ProcessGausLog
ProcessGausLog.__init__()
ProcessGausLog.dipole_moments
ProcessGausLog.get_pmgmol()
ProcessGausLog.get_solvent_info()
ProcessGausLog.get_tddft_excitations()
ProcessGausLog.homo_lumo
ProcessGausLog.omega
ProcessGausLog.parse_tddft()
ProcessGausLog.pcm_info
ProcessGausLog.runtime
ProcessGausLog.tuning_parameter
ProcessPsi4Log
- d3tales_api.Processors.parser_ir module
- d3tales_api.Processors.parser_uvvis module
- d3tales_api.Processors.processing_firetasks module
- Module contents
- d3tales_api.Workflows package
- Submodules
- 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
WtuningJob
WtuningJob.__init__()
WtuningJob.alpha_atune()
WtuningJob.alpha_format()
WtuningJob.alpha_iopstr
WtuningJob.alpha_tune()
WtuningJob.atuning_cycle()
WtuningJob.beta_iopstr
WtuningJob.extract_abs()
WtuningJob.extract_energy()
WtuningJob.gauss_run()
WtuningJob.geo_opt()
WtuningJob.iop_route_params
WtuningJob.log_add()
WtuningJob.omega_FindC()
WtuningJob.omega_extract()
WtuningJob.omega_format()
WtuningJob.omega_gauss_do()
WtuningJob.omega_iopstr
WtuningJob.omega_tune()
WtuningJob.omega_wtune()
WtuningJob.to_dict()
WtuningJob.to_file()
WtuningJob.wtuning_cycle()
gauss_in_gen()
- Module contents
Submodules
d3tales_api.database_info module
- d3tales_api.database_info.db_info_generator(db_file=None)[source]
Get information about database connections. This function requires either a db_file argument or a DB_INFO_FILE environment variable. This argument or environment variable should be a path to a JSON file containing connection information for the databases. The keys should be the database names such as frontend, backend, expflow, and fireworks.
- Parameters
db_file – str, path to database info JSON file
- Returns
JSON object containing information about database connections
- d3tales_api.database_info.source_groups_generator(group_file=None)[source]
Get information about database connections. This function requires either a group_file argument or a GROUP_FILE environment variable. This argument or environment variable should be a path to a JSON file containing source group information. The keys should be source group names and the values should be strings with two digit numbers, e.g., {“Risko”: “06”}.
- Parameters
group_file – str, path to database info JSON file
- Returns
JSON object containing information about source group codes
Module contents
d3tales_api.
API designed for the D3TaLES project. Includes data processing, database access functions, and property calculators. Pip install may require –use-deprecated=legacy-resolver