seamm_thermochemistry#
- seamm_thermochemistry package
- Submodules
- seamm_thermochemistry.atct module
- seamm_thermochemistry.atct_cli module
- seamm_thermochemistry.cbh module
- seamm_thermochemistry.curated module
- seamm_thermochemistry.db module
ThermoDBThermoDB.add_atom_energy()ThermoDB.add_element()ThermoDB.batch()ThermoDB.close()ThermoDB.coverage()ThermoDB.dfH0()ThermoDB.doi()ThermoDB.dump_atom_energies_csv()ThermoDB.dump_elements_csv()ThermoDB.elements()ThermoDB.get_atom_energy()ThermoDB.get_atom_energy_row()ThermoDB.get_element()ThermoDB.get_reference_energies()ThermoDB.list_methods()ThermoDB.missing()ThermoDB.s298_gas()ThermoDB.s298_std_state()ThermoDB.schema_version()ThermoDB.set_doi()ThermoDB.set_s298_std_state()
- seamm_thermochemistry.derive module
- seamm_thermochemistry.formation module
- seamm_thermochemistry.fragment_cli module
- seamm_thermochemistry.fragment_store module
EnergyRecordFragmentRecordFragmentStoreFragmentStore.close()FragmentStore.duplicates()FragmentStore.get()FragmentStore.layerFragmentStore.meta()FragmentStore.put()FragmentStore.records()FragmentStore.release()FragmentStore.release_candidates()FragmentStore.set_meta()FragmentStore.supersede()FragmentStore.superseded()FragmentStore.superseded_values()
GeometryRecordPairingErrorcheck_structure()fragment_store_path()harvest_configuration()harvest_job()load_species_map()split_model_chemistry()store_is_writable()
- seamm_thermochemistry.frequency_corrections module
FREQUENCY_CORRECTIONSFrequencyCorrectionFrequencyCorrection.aliasesFrequencyCorrection.basisFrequencyCorrection.bibtexFrequencyCorrection.branch()FrequencyCorrection.branchesFrequencyCorrection.citationFrequencyCorrection.describe()FrequencyCorrection.fitted_elementsFrequencyCorrection.idFrequencyCorrection.in_unvalidated_windows()FrequencyCorrection.methodFrequencyCorrection.not_applicable()FrequencyCorrection.noteFrequencyCorrection.tag()FrequencyCorrection.unvalidatedFrequencyCorrection.valid_maxFrequencyCorrection.version
RANGESfrequency_correction()
- seamm_thermochemistry.geometry_store module
EnergyRecordGeometryEnergyMixinGeometryEnergyMixin.energies()GeometryEnergyMixin.energy()GeometryEnergyMixin.geometries()GeometryEnergyMixin.history()GeometryEnergyMixin.log_writes()GeometryEnergyMixin.n_geometries()GeometryEnergyMixin.put_energy()GeometryEnergyMixin.put_geometry()GeometryEnergyMixin.put_geometry_conformer()GeometryEnergyMixin.schema_version()GeometryEnergyMixin.species_at()GeometryEnergyMixin.supersede_energy()GeometryEnergyMixin.supersede_geometry()GeometryEnergyMixin.superseded_rows()GeometryEnergyMixin.write_log()
GeometryRecordIMAGINARY_TOLERANCEPairingErrorSCHEMA_VERSIONis_unusable()quarantine_reason()same_model_chemistry()split_model_chemistry()
- seamm_thermochemistry.hooks module
- seamm_thermochemistry.import_orca_cli module
- seamm_thermochemistry.importers module
- seamm_thermochemistry.installer module
- seamm_thermochemistry.ladder module
- seamm_thermochemistry.ladder_cli module
- seamm_thermochemistry.layered_store module
LayeredStoreLayeredStore.close()LayeredStore.duplicates()LayeredStore.energies()LayeredStore.energy()LayeredStore.geometries()LayeredStore.get()LayeredStore.history()LayeredStore.layer_name()LayeredStore.lowest()LayeredStore.n_geometries()LayeredStore.pathLayeredStore.put()LayeredStore.put_energy()LayeredStore.put_geometry()LayeredStore.put_geometry_conformer()LayeredStore.records()LayeredStore.schema_version()LayeredStore.species_at()LayeredStore.supersede()
- seamm_thermochemistry.references module
ELECTRON_H298EXCLUDED_ELEMENTSLayeredReferencesNewerReferenceSchemaErrorOFFSET_MIN_SHAREDReferenceErrorReferenceLibraryReferenceLibrary.accept()ReferenceLibrary.accept_file()ReferenceLibrary.accept_value()ReferenceLibrary.add_calibration()ReferenceLibrary.add_derivation()ReferenceLibrary.add_measurement()ReferenceLibrary.add_source()ReferenceLibrary.add_species()ReferenceLibrary.apply_overrides()ReferenceLibrary.best()ReferenceLibrary.check()ReferenceLibrary.choose()ReferenceLibrary.close()ReferenceLibrary.hold()ReferenceLibrary.in_atctReferenceLibrary.inherited_offset()ReferenceLibrary.layerReferenceLibrary.measurements()ReferenceLibrary.metaReferenceLibrary.references()ReferenceLibrary.set_meta()ReferenceLibrary.set_offset()ReferenceLibrary.source()ReferenceLibrary.sources()ReferenceLibrary.species()ReferenceLibrary.version
SCHEMA_VERSIONUNSTATED_FLOORcompute_offsets()elements()expanded_uncertainty()hill_formula()later_source_wins()local_references_path()official_references_path()references_directory()select_measurement()
- seamm_thermochemistry.references_cli module
- seamm_thermochemistry.report module
- seamm_thermochemistry.resolver module
- seamm_thermochemistry.smiles module
- seamm_thermochemistry.store_tools module
- seamm_thermochemistry.webbook module
- seamm_thermochemistry.zpe module
- Module contents
ATcTATcTEntryATcTErrorAmbiguousEntryEnergyRecordFragmentRecordFragmentStoreFragmentStore.close()FragmentStore.duplicates()FragmentStore.get()FragmentStore.layerFragmentStore.meta()FragmentStore.put()FragmentStore.records()FragmentStore.release()FragmentStore.release_candidates()FragmentStore.set_meta()FragmentStore.supersede()FragmentStore.superseded()FragmentStore.superseded_values()
GeometryRecordLadderLadderErrorLayeredStoreLayeredStore.close()LayeredStore.duplicates()LayeredStore.energies()LayeredStore.energy()LayeredStore.geometries()LayeredStore.get()LayeredStore.history()LayeredStore.layer_name()LayeredStore.lowest()LayeredStore.n_geometries()LayeredStore.pathLayeredStore.put()LayeredStore.put_energy()LayeredStore.put_geometry()LayeredStore.put_geometry_conformer()LayeredStore.records()LayeredStore.schema_version()LayeredStore.species_at()LayeredStore.supersede()
MissingEntryMissingReferenceDataPairingErrorThermoDBThermoDB.add_atom_energy()ThermoDB.add_element()ThermoDB.batch()ThermoDB.close()ThermoDB.coverage()ThermoDB.dfH0()ThermoDB.doi()ThermoDB.dump_atom_energies_csv()ThermoDB.dump_elements_csv()ThermoDB.elements()ThermoDB.get_atom_energy()ThermoDB.get_atom_energy_row()ThermoDB.get_element()ThermoDB.get_reference_energies()ThermoDB.list_methods()ThermoDB.missing()ThermoDB.s298_gas()ThermoDB.s298_std_state()ThermoDB.schema_version()ThermoDB.set_doi()ThermoDB.set_s298_std_state()
atomization_energy()build_ladder()build_official()check_structure()derive_dfH0_0K()export_local()format_report()formation_energy()formation_enthalpy()formation_gibbs_energy()frequency_correction()harvest_configuration()harvest_job()layer_conflicts()load_species_map()merge_stores()migrate_store()official_store_path()reaction_uncertainty()split_model_chemistry()store_is_writable()zpe_scale_factor()