turbomoleio package
Subpackages
- turbomoleio.core package
- Submodules
- turbomoleio.core.base module
- turbomoleio.core.control module
- turbomoleio.core.datagroups module
DataGroupsDataGroups.add_data_group()DataGroups.adg()DataGroups.as_dict()DataGroups.cdg()DataGroups.change_data_group()DataGroups.compare()DataGroups.empty()DataGroups.from_dict()DataGroups.from_file()DataGroups.kdg()DataGroups.kill_data_group()DataGroups.mdgo()DataGroups.modify_data_group_options()DataGroups.ndgDataGroups.number_of_data_groupsDataGroups.sdg()DataGroups.sdgo()DataGroups.show_data_group()DataGroups.show_data_group_option()DataGroups.show_subfile_fname()DataGroups.to_file()
cleanup_string()compare_datagroup_string()remove_comments()remove_dg_from_list()split_string_to_dg_list()
- turbomoleio.core.molecule module
BondAngleCollinearBendingAngleDihedralAngleDistanceInternalDefinitionInverseDistanceMoleculeSystemMoleculeSystem.add_bond_angle()MoleculeSystem.add_dihedral()MoleculeSystem.add_distance()MoleculeSystem.as_dict()MoleculeSystem.from_dict()MoleculeSystem.from_file()MoleculeSystem.from_string()MoleculeSystem.get_int_def_inconsistencies()MoleculeSystem.has_inconsistencies()MoleculeSystem.moleculeMoleculeSystem.to_coord_string()
OutOfPlaneAnglePerpendicularBendingAngle
- turbomoleio.core.periodic module
- turbomoleio.core.symmetry module
- turbomoleio.core.utils module
- Module contents
- turbomoleio.input package
- turbomoleio.output package
- Submodules
- turbomoleio.output.data module
AoforceNumericalIntegrationDataAoforceRotationalDataAoforceVibrationalDataBaseDataBasisDataCosmoDataDFTDataDispersionCorrectionDataElectrostaticMomentsDataEscfDataEscfIterationDataFunctionalDataGeometryDataIntegralDataMP2DataMP2ResultsPeriodicityDataRelaxConvergenceDataRelaxDataRelaxGradientsDataRiDataRunDataScfDataScfEnergiesDataScfIterationDataSingleExcitationSmearingDataSpinDataStatptDataSymmetryDataTurbomoleData
- turbomoleio.output.files module
- turbomoleio.output.parser module
ParserParser.all_done()Parser.aoforce_analysis()Parser.aoforce_numerical_integration()Parser.basis()Parser.centers()Parser.coordinates()Parser.cosmo_header()Parser.cosmo_results()Parser.density_functional_data()Parser.dftd()Parser.egrad_excited_state()Parser.electrostatic_moments()Parser.escf_excitations()Parser.escf_gs_total_en()Parser.escf_iterations()Parser.fermi()Parser.from_file()Parser.get_split_jobex_parsers()Parser.get_value()Parser.gradient()Parser.grep_line()Parser.header()Parser.integral()Parser.is_uhf()Parser.mp2_data()Parser.mp2_results()Parser.periodicity_data()Parser.pre_escf_run()Parser.pre_scf_run()Parser.rdgrad_memory()Parser.relax_conv_info()Parser.relax_gradient_values()Parser.relax_info()Parser.rij_info()Parser.riper_scf_energies()Parser.s2()Parser.scf_energies()Parser.scf_iterations()Parser.statpt_info()Parser.stringParser.symmetry()Parser.timings()
convert_float()convert_int()convert_time_string()
- turbomoleio.output.states module
EigerOutputEigerRunnerStateStatesStates.as_dict()States.eigenvaluesStates.filter_states()States.from_file()States.gapStates.generate_lowest_filled_states()States.get_shells()States.has_fractional_occStates.has_holeStates.homoStates.homo_indexStates.insert()States.irrep_indicesStates.irrepsStates.is_uhfStates.lumoStates.lumo_indexStates.n_statesStates.occupationsStates.spinsStates.total_electrons
get_mos_energies()
- Module contents
- turbomoleio.testing package
- Module contents
ItestConfigItestErrorassert_MSONable()assert_almost_equal()compare_differences()generate_control_for_test()generate_reference_out_parser_files()generate_reference_output()get_control_integration()get_sp()get_test_data_dir()get_tests_configs_tm_versions()get_tfp()gisnan()has_matplotlib()run_itest()temp_dir()touch_file()
- Module contents
Module contents
Turbomoleio is a package acting as an interface with the TURBOMOLE package.
It allows to generate inputs and parse outputs easily. This is the root package.