Index

A

AbinitPhonon (class in emmet.core.phonon) AbsorptionBuilder (class in emmet.builders.materials.absorption_spectrum) AbsorptionDoc (class in emmet.core.absorption) acoustic_sum_rule (emmet.core.phonon.PhononBSDOSTask property) add_to() (emmet.cli.submission.Submission method) AlloyMemberTypeVar (in module emmet.core.types.pymatgen_types.alloy_adapter) AlloyPairBuilder (class in emmet.builders.materials.alloys) AlloyPairDoc (class in emmet.core.alloys) AlloyPairMemberBuilder (class in emmet.builders.materials.alloys) AlloyPairType (in module emmet.core.types.pymatgen_types.alloy_adapter) AlloyPairTypeVar (in module emmet.core.types.pymatgen_types.alloy_adapter) AlloySystemBuilder (class in emmet.builders.materials.alloys) AlloySystemDoc (class in emmet.core.alloys) AlloySystemType (in module emmet.core.types.pymatgen_types.alloy_adapter) AlloySystemTypeVar (in module emmet.core.types.pymatgen_types.alloy_adapter) AlphaID (class in emmet.core.mpid) AnalysisDoc (class in emmet.core.tasks) AnnotatedPhononBandStructureSymmLine (in module emmet.core.types.pymatgen_types.phonon_adapter)

AnnotatedPhononDos (in module emmet.core.types.pymatgen_types.phonon_adapter) ANON_FORMULAS (in module emmet.builders.materials.alloys) ArchivalFormat (class in emmet.archival.base) Archiver (class in emmet.archival.base) arrow_incompatible() (in module emmet.core.utils) arrowize() (in module emmet.core.arrow) as_dict() (emmet.core.molecules.orbitals.Interaction method) (emmet.core.settings.EmmetSettings method) as_trajectories() (emmet.core.molecules.trajectory.TrajectoryDoc method) ascii_lowercase (in module emmet.core.mpid) ASR (emmet.core.phonon.PhononWarnings attribute) assert_schemas_equal() (in module emmet.core.testing_utils) AtomRelaxTrajectory (class in emmet.core.trajectory) AtomTrajectory (class in emmet.core.trajectory) AugChargeData (class in emmet.core.vasp.models) augment_from_mgd_and_npr() (emmet.core.mobility.migrationgraph.MigrationGraphDoc class method) Author (class in emmet.core.provenance) AVAILABLE_METHODS (in module emmet.core.bonds) (in module emmet.core.chemenv)

B

BaderAnalysis (class in emmet.core.types.pymatgen_types.bader) BalancedReactionType (in module emmet.core.types.pymatgen_types.balanced_reaction_adapter) BalancedReactionTypeVar (in module emmet.core.types.pymatgen_types.balanced_reaction_adapter) BAND_GAP_TOL (in module emmet.core.band_theory) BandStructure (class in emmet.core.band_theory) BandStructureArchive (class in emmet.archival.vasp.volumetric) BandstructureData (class in emmet.core.electronic_structure) BandStructureSummaryData (class in emmet.core.electronic_structure) BandStructureSymmLineType (in module emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) BandStructureSymmLineTypeVar (in module emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) BandTheoryBase (class in emmet.core.band_theory) barrier_energy_range (emmet.core.neb.NebResult property) barrier_ranges (emmet.core.neb.NebPathwayResult property) BarrierAnalysis (class in emmet.core.neb) BaseConversionVoltagePairDict (class in emmet.core.types.pymatgen_types.electrode_adapter) BaseElectrode (class in emmet.core.electrode) BaseInsertionVoltagePairDict (class in emmet.core.types.pymatgen_types.electrode_adapter) BasePropertyMetadata (class in emmet.core.material)

BaseTaskDocument (class in emmet.core.task) BaseVoltagePairDict (class in emmet.core.types.pymatgen_types.electrode_adapter) BasicDescriptorsBuilder (class in emmet.builders.materials.basic_descriptors) BatteryID (class in emmet.core.mpid_ext) BatteryType (class in emmet.core.types.enums) best_lot() (in module emmet.core.qchem.molecule) BlessedCalcs (class in emmet.core.vasp.material) BLUE (in module emmet.core.arrow) Bond (class in emmet.core.molecules.orbitals) BOND_METHODS (in module emmet.core.molecules.bonds) BondingBuilder (class in emmet.builders.materials.bonds) BondingComposite (class in emmet.core.molecules.summary) BondingDoc (class in emmet.core.bonds) BornEffectiveCharges (class in emmet.core.polar) BSObjectDoc (class in emmet.core.electronic_structure) BSPathType (class in emmet.core.electronic_structure) build_similarity_collection_from_structures() (emmet.core.similarity.SimilarityScorer method) bulk_vrh_no_suffix() (emmet.core.ml.MLDoc class method) BulkModulus (class in emmet.core.elasticity)

C

calc_suffix (emmet.core.vasp.utils.FileMetadata property) calc_type() (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation) (in module emmet.core.vasp.calc_types.utils) CalcMeta (class in emmet.core.base) CalcType (class in emmet.core.feff.task) (class in emmet.core.qchem.calc_types.enums) (class in emmet.core.vasp.calc_types.enums) Calculation (class in emmet.core.openmm.tasks) (class in emmet.core.qchem.calculation) (class in emmet.core.vasp.calculation) CalculationBaseModel (class in emmet.core.vasp.calculation) CalculationInput (class in emmet.core.openmm.tasks) (class in emmet.core.qchem.calculation) (class in emmet.core.vasp.calculation) CalculationLocator (class in emmet.core.vasp.utils) CalculationMetadata (class in emmet.cli.submission) CalculationOutput (class in emmet.core.openmm.tasks) (class in emmet.core.qchem.calculation) (class in emmet.core.vasp.calculation) CalculationsDoc (class in emmet.core.openmm.calculations) charge_neutral_sum_rule (emmet.core.phonon.PhononBSDOSTask property) CHARGES_METHODS (in module emmet.core.molecules.atomic) check_sum_rule_deviations (emmet.core.phonon.PhononBSDOSTask property) ChemEnvBuilder (class in emmet.builders.materials.chemenv) ChemEnvDoc (class in emmet.core.chemenv) chemsys_permutations() (in module emmet.builders.utils) ChgcarDataDoc (class in emmet.core.charge_density) ChgcarLike (class in emmet.core.vasp.models) ClassicalMDTaskDocument (class in emmet.core.openff.tasks) clean_inputs() (emmet.core.vasp.calculation.CalculationInput class method) cleanup_finished_tasks() (emmet.cli.task_manager.TaskManager method) CNSR (emmet.core.phonon.PhononWarnings attribute) coerce_path() (emmet.core.vasp.utils.FileMetadata class method) CompatibilityTypeVar (in module emmet.core.types.pymatgen_types.compatibility_adapter) CompleteDosType (in module emmet.core.types.pymatgen_types.dos_adapter) CompleteDosTypeVar (in module emmet.core.types.pymatgen_types.dos_adapter) ComplianceTensorDoc (class in emmet.core.elasticity)

Component (class in emmet.core.synthesis.materials) composition_deserializer() (in module emmet.core.types.pymatgen_types.composition_adapter) CompositionType (in module emmet.core.types.pymatgen_types.composition_adapter) CompositionTypeVar (in module emmet.core.types.pymatgen_types.composition_adapter) compressed_str_serializer() (in module emmet.core.openff.tasks) compressed_str_validator() (in module emmet.core.openff.tasks) CompressionType (class in emmet.archival.utils) compute_hash() (emmet.core.vasp.utils.FileMetadata method) compute_thermo_quantities() (emmet.core.phonon.PhononBSDOSTask method) ComputedEntryType (in module emmet.core.types.pymatgen_types.computed_entries_adapter) ComputedEntryTypeVar (in module emmet.core.types.pymatgen_types.computed_entries_adapter) ComputedStructureEntryType (in module emmet.core.types.pymatgen_types.computed_entries_adapter) ComputedStructureEntryTypeVar (in module emmet.core.types.pymatgen_types.computed_entries_adapter) CondensedStructureData (class in emmet.core.robocrys) Conditions (class in emmet.core.synthesis.operations) confirm_molecule() (in module emmet.core.utils) construct_deprecated_material() (emmet.core.vasp.material.MaterialsDoc class method) construct_deprecated_molecule() (emmet.core.qchem.molecule.MoleculeDoc class method) construct_phase_diagram() (emmet.core.thermo.ThermoDoc static method) conventional_standard_structure() (in module emmet.builders.materials.substrates) CONVERGENCE (emmet.core.types.enums.DeprecationMessage attribute) convergence_data (emmet.core.trajectory.RelaxTrajectory property) ConversionElectrodeDoc (class in emmet.core.electrode) ConversionElectrodeType (in module emmet.core.types.pymatgen_types.electrode_adapter) ConversionElectrodeTypeVar (in module emmet.core.types.pymatgen_types.electrode_adapter) ConversionVoltagePairDoc (class in emmet.core.electrode) convert_datetime() (in module emmet.core.utils) convert_potcar_to_spec() (emmet.archival.vasp.raw.RawArchive static method) copy() (emmet.core.mpid.AlphaID method) CoreCalculationOutput (class in emmet.core.vasp.calculation) CoreMoleculeDoc (class in emmet.core.material) CoreTaskDoc (class in emmet.core.tasks) CorrectedEntriesBuilder (class in emmet.builders.materials.corrected_entries) CorrectedEntriesDoc (class in emmet.core.corrected_entries) CriticalMessage (class in emmet.core.elasticity) CrystalArchive (class in emmet.archival.atoms) CrystalNNSimilarity (class in emmet.core.similarity) CrystalSystem (class in emmet.core.symmetry) CustodianDoc (class in emmet.core.tasks)

D

DataArchive (class in emmet.core.testing_utils) Database (class in emmet.core.provenance) DateTimeType (in module emmet.core.types.typing) Ddb (class in emmet.core.phonon) DecompositionProduct (class in emmet.core.thermo) DEFAULT_ANGLE_CUTOFF (in module emmet.core.chemenv) DEFAULT_CONFIG_FILE_PATH (in module emmet.core.settings) DEFAULT_DISTANCE_CUTOFF (in module emmet.core.chemenv) DEFAULT_PHONON_FILES (in module emmet.core.phonon) DEFAULTSIMPLESTCHEMENVSTRATEGY (in module emmet.core.chemenv) DefectInfo (class in emmet.core.defect) DefectTaskDoc (class in emmet.core.defect) DefectType (in module emmet.core.types.pymatgen_types.defect_adapter) DefectTypeVar (in module emmet.core.types.pymatgen_types.defect_adapter) DeprecationDoc (class in emmet.core.tasks) DeprecationMessage (class in emmet.core.types.enums)

DielectricBuilder (class in emmet.builders.materials.dielectric) DielectricDoc (class in emmet.core.polar) DiffractionPatternType (in module emmet.core.types.pymatgen_types.diffraction_pattern_adapter) DiffractionPatternTypeVar (in module emmet.core.types.pymatgen_types.diffraction_pattern_adapter) digits (in module emmet.core.mpid) discover_and_sort_vasp_files() (in module emmet.core.vasp.utils) discover_vasp_files() (in module emmet.core.vasp.utils) DisorderedTaskDoc (class in emmet.core.disorder) DocEnum (class in emmet.core.types.enums) DOIDoc (class in emmet.core.dois) DosArchive (class in emmet.archival.vasp.volumetric) DosData (class in emmet.core.electronic_structure) DOSObjectDoc (class in emmet.core.electronic_structure) DOSProjectionType (class in emmet.core.electronic_structure) DosSummaryData (class in emmet.core.electronic_structure) dynamic_import() (in module emmet.core.utils)

E

Edge (class in emmet.core.xas) (class in emmet.core.xrd) ElasticityBuilder (class in emmet.builders.materials.elasticity) ElasticityData (class in emmet.core.elasticity_legacy) ElasticityDoc (class in emmet.core.elasticity) (class in emmet.core.elasticity_legacy) ElasticTensorDoc (class in emmet.core.elasticity) ElectricMultipoleDoc (class in emmet.core.molecules.electric) electrode_object_deserializer() (in module emmet.core.types.pymatgen_types.electrode_adapter) electrode_object_energy_adjustments_serde() (in module emmet.core.types.pymatgen_types.electrode_adapter) electrode_object_serializer() (in module emmet.core.types.pymatgen_types.electrode_adapter) ElectronicBS (class in emmet.core.band_theory) ElectronicDos (class in emmet.core.band_theory) ElectronicStep (class in emmet.core.vasp.models) ElectronicStructureBaseData (class in emmet.core.electronic_structure) ElectronicStructureBuilder (class in emmet.builders.materials.electronic_structure) ElectronicStructureDoc (class in emmet.core.electronic_structure) ElectronicStructureSummary (class in emmet.core.electronic_structure) ElectronPhononDisplacedStructures (class in emmet.core.vasp.calculation) ElementType (in module emmet.core.types.pymatgen_types.element_adapter) ElementTypeVar (in module emmet.core.types.pymatgen_types.element_adapter) emmet.archival module emmet.archival.atoms module emmet.archival.base module emmet.archival.core module emmet.archival.utils module emmet.archival.vasp module emmet.archival.vasp.raw module emmet.archival.vasp.volumetric module emmet.archival.volumetric module emmet.builders module emmet.builders.abinit module emmet.builders.feff module emmet.builders.feff.xas module emmet.builders.materials module emmet.builders.materials.absorption_spectrum module emmet.builders.materials.alloys module emmet.builders.materials.basic_descriptors module emmet.builders.materials.bonds module emmet.builders.materials.chemenv module emmet.builders.materials.corrected_entries module emmet.builders.materials.dielectric module emmet.builders.materials.elasticity module emmet.builders.materials.electronic_structure module emmet.builders.materials.magnetism module emmet.builders.materials.oxidation_states module emmet.builders.materials.piezoelectric module emmet.builders.materials.robocrys module emmet.builders.materials.similarity module emmet.builders.materials.substrates module emmet.builders.materials.summary module emmet.builders.materials.thermo module emmet.builders.mobility module emmet.builders.mobility.migration_graph module emmet.builders.settings module emmet.builders.utils module emmet.builders.vasp module emmet.builders.vasp.materials module emmet.builders.vasp.task_validator module emmet.cli module emmet.cli.entry_point module emmet.cli.state_manager module emmet.cli.submission module emmet.cli.submit module emmet.cli.task_manager module emmet.cli.tasks module emmet.cli.utils module emmet.core module emmet.core.absorption module emmet.core.alloys module emmet.core.arrow module emmet.core.band_theory module emmet.core.base module emmet.core.bonds module emmet.core.charge_density module emmet.core.chemenv module emmet.core.corrected_entries module emmet.core.defect module emmet.core.disorder module emmet.core.dois module emmet.core.elasticity module emmet.core.elasticity_legacy module emmet.core.electrode module emmet.core.electronic_structure module emmet.core.eos module emmet.core.feff module emmet.core.feff.task module emmet.core.fermi module emmet.core.find_structure module emmet.core.formula_autocomplete module emmet.core.grain_boundary module emmet.core.magnetism module emmet.core.material module emmet.core.material_property module emmet.core.math module emmet.core.ml module emmet.core.mobility module emmet.core.mobility.migrationgraph module emmet.core.molecules module emmet.core.molecules.atomic module emmet.core.molecules.bonds module emmet.core.molecules.electric module emmet.core.molecules.metal_binding module emmet.core.molecules.molecule_property module emmet.core.molecules.orbitals module emmet.core.molecules.redox module emmet.core.molecules.summary module emmet.core.molecules.thermo module emmet.core.molecules.trajectory module emmet.core.molecules.vibration module emmet.core.molecules_jcesr module emmet.core.mpcomplete module

emmet.core.mpid module emmet.core.mpid_ext module emmet.core.neb module emmet.core.openff module emmet.core.openff.tasks module emmet.core.openmm module emmet.core.openmm.calculations module emmet.core.openmm.tasks module emmet.core.oxidation_states module emmet.core.phonon module emmet.core.polar module emmet.core.provenance module emmet.core.qchem module emmet.core.qchem.calc_types module emmet.core.qchem.calc_types.calc_types module emmet.core.qchem.calc_types.em_utils module emmet.core.qchem.calc_types.enums module emmet.core.qchem.calc_types.utils module emmet.core.qchem.calculation module emmet.core.qchem.molecule module emmet.core.qchem.task module emmet.core.robocrys module emmet.core.settings module emmet.core.similarity module emmet.core.spectrum module emmet.core.structure module emmet.core.structure_group module emmet.core.substrates module emmet.core.summary module emmet.core.surface_properties module emmet.core.symmetry module emmet.core.synthesis module emmet.core.synthesis.core module emmet.core.synthesis.materials module emmet.core.synthesis.operations module emmet.core.synthesis.reaction module emmet.core.task module emmet.core.tasks module emmet.core.testing_utils module emmet.core.thermo module emmet.core.trajectory module emmet.core.types module emmet.core.types.enums module emmet.core.types.pymatgen_types module emmet.core.types.pymatgen_types.alloy_adapter module emmet.core.types.pymatgen_types.bader module emmet.core.types.pymatgen_types.balanced_reaction_adapter module emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter module emmet.core.types.pymatgen_types.compatibility_adapter module emmet.core.types.pymatgen_types.composition_adapter module emmet.core.types.pymatgen_types.computed_entries_adapter module emmet.core.types.pymatgen_types.defect_adapter module emmet.core.types.pymatgen_types.diffraction_pattern_adapter module emmet.core.types.pymatgen_types.dos_adapter module emmet.core.types.pymatgen_types.electrode_adapter module emmet.core.types.pymatgen_types.element_adapter module emmet.core.types.pymatgen_types.grain_boundary_adapter module emmet.core.types.pymatgen_types.ir_dielectric_tensor_adapter module emmet.core.types.pymatgen_types.kpoint_adapter module emmet.core.types.pymatgen_types.kpoints_adapter module emmet.core.types.pymatgen_types.lattice_adapter module emmet.core.types.pymatgen_types.mixing_scheme_adapter module emmet.core.types.pymatgen_types.outcar_adapter module emmet.core.types.pymatgen_types.phase_diagram_adapter module emmet.core.types.pymatgen_types.phonon_adapter module emmet.core.types.pymatgen_types.poscar_adapter module emmet.core.types.pymatgen_types.properties module emmet.core.types.pymatgen_types.sites_adapter module emmet.core.types.pymatgen_types.species_adapter module emmet.core.types.pymatgen_types.structure_adapter module emmet.core.types.pymatgen_types.structure_graph_adapter module emmet.core.types.pymatgen_types.structure_matcher_adapter module emmet.core.types.pymatgen_types.trajectory_adapter module emmet.core.types.pymatgen_types.xas_adapter module emmet.core.types.typing module emmet.core.utils module emmet.core.vasp module emmet.core.vasp.calc_types module emmet.core.vasp.calc_types.enums module emmet.core.vasp.calc_types.utils module emmet.core.vasp.calculation module emmet.core.vasp.material module emmet.core.vasp.models module emmet.core.vasp.task_valid module emmet.core.vasp.utils module emmet.core.vasp.validation module emmet.core.vasp.validation_legacy module emmet.core.xas module emmet.core.xrd module EmmetBaseModel (class in emmet.core.base) EmmetBuildSettings (class in emmet.builders.settings) EmmetMeta (class in emmet.core.base) EmmetSettings (class in emmet.core.settings) ENCUT (emmet.core.types.enums.DeprecationMessage attribute) ensure_indexes() (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) (emmet.builders.materials.thermo.ThermoBuilder method) (emmet.builders.vasp.materials.MaterialsBuilder method) ensure_indicies() (emmet.builders.materials.substrates.SubstratesBuilder method) entries_list_serde() (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) EntriesCompositionSummary (class in emmet.core.electrode) entropy() (emmet.core.phonon.PhononBSDOSTask method) entry (emmet.core.vasp.task_valid.TaskDocument property) entry_deserializer() (in module emmet.core.types.pymatgen_types.computed_entries_adapter) entry_serializer() (in module emmet.core.types.pymatgen_types.computed_entries_adapter) EntryDoc (class in emmet.core.tasks) EOSDoc (class in emmet.core.eos) EOSFit (class in emmet.core.eos) evaluate_lot() (in module emmet.core.qchem.molecule) evaluate_task() (in module emmet.core.qchem.molecule) evaluate_task_entry() (in module emmet.core.qchem.molecule) extract() (emmet.archival.base.Archiver class method) (emmet.core.testing_utils.DataArchive class method) extract_obj() (emmet.core.testing_utils.DataArchive static method) ExtractedMaterial (class in emmet.core.synthesis.materials)

F

fast_validate() (emmet.archival.vasp.raw.RawArchive class method) featurize_structures() (emmet.core.similarity.SimilarityScorer method) FermiDoc (class in emmet.core.fermi) FileArchive (class in emmet.archival.core) FileArchiveBase (class in emmet.archival.core) FileLock (class in emmet.cli.state_manager) FileMetadata (class in emmet.core.vasp.utils) filter_and_group_tasks() (emmet.builders.vasp.materials.MaterialsBuilder method) filter_by_incar_settings() (in module emmet.builders.materials.elasticity) filter_deform_tasks() (in module emmet.builders.materials.elasticity) filter_deform_tasks_by_time() (in module emmet.builders.materials.elasticity) filter_opt_tasks() (in module emmet.builders.materials.elasticity) filter_opt_tasks_by_time() (in module emmet.builders.materials.elasticity) filter_task_type() (in module emmet.core.qchem.task) find_all_calculations() (in module emmet.cli.submission) FindMolecule (class in emmet.core.find_structure) FindStructure (class in emmet.core.find_structure) fit_elastic_tensor() (in module emmet.core.elasticity) FittingData (class in emmet.core.elasticity) fix_C_Li_bonds() (in module emmet.core.molecules.bonds) FORBIDDEN_ALPHA_ID_VALUES (in module emmet.core.mpid) FORCES (emmet.core.types.enums.DeprecationMessage attribute) ForcesDoc (class in emmet.core.molecules.trajectory) formatted (emmet.core.mpid.AlphaID property) FormulaAutocomplete (class in emmet.core.formula_autocomplete) FormulaPart (class in emmet.core.synthesis.reaction) FrameProps (class in emmet.core.types.pymatgen_types.trajectory_adapter) free_energy() (emmet.core.phonon.PhononBSDOSTask method) FrequencyDependentDielectric (class in emmet.core.vasp.calculation) from_arrow() (emmet.archival.atoms.CrystalArchive class method) (emmet.archival.base.Archiver class method) (emmet.archival.vasp.volumetric.BandStructureArchive class method) (emmet.archival.vasp.volumetric.DosArchive class method) (emmet.archival.vasp.volumetric.VaspVolumetricArchive class method) (emmet.archival.volumetric.VolumetricArchive class method) (emmet.core.trajectory.AtomRelaxTrajectory class method) from_bsdos() (emmet.core.electronic_structure.ElectronicStructureDoc class method) from_composition() (emmet.core.structure.MoleculeMetadata class method) from_deformations_and_stresses() (emmet.core.elasticity.ElasticityDoc class method) from_dict() (emmet.core.molecules.orbitals.Interaction class method) from_directories() (emmet.core.neb.NebTaskDoc class method) from_directory() (emmet.archival.core.FileArchive class method) (emmet.archival.vasp.raw.RawArchive class method) (emmet.core.defect.DefectTaskDoc class method) (emmet.core.disorder.DisorderedTaskDoc class method) (emmet.core.neb.NebIntermediateImagesDoc class method) (emmet.core.openmm.tasks.CalculationOutput class method) (emmet.core.tasks.CoreTaskDoc class method) (emmet.core.tasks.TaskDoc class method) (emmet.core.testing_utils.DataArchive class method) (emmet.core.vasp.validation.ValidationDoc class method) from_docs() (emmet.core.molecules.metal_binding.MetalBindingDoc class method) (emmet.core.molecules.redox.RedoxDoc class method) (emmet.core.molecules.summary.MoleculeSummaryDoc class method) (emmet.core.summary.SummaryDoc class method) from_energies() (emmet.core.neb.BarrierAnalysis class method) from_entries() (emmet.core.thermo.ThermoDoc class method) from_entries_and_distance() (emmet.core.mobility.migrationgraph.MigrationGraphDoc class method) from_file() (emmet.core.vasp.calculation.PotcarSpec class method) from_file_metadata() (emmet.core.vasp.validation.ValidationDoc class method) from_grouped_entries() (emmet.core.structure_group.StructureGroupDoc class method) from_molecule() (emmet.core.material.CoreMoleculeDoc class method) (emmet.core.molecules.molecule_property.PropertyDoc class method) from_outcar() (emmet.core.vasp.calculation.RunStatistics class method)

from_parquet() (emmet.core.trajectory.AtomRelaxTrajectory class method) from_paths() (emmet.cli.submission.Submission class method) from_phonopy() (emmet.core.phonon.PhononBS class method) (emmet.core.phonon.PhononDOS class method) from_phonopy_pheasy_directory() (emmet.core.phonon.PhononBSDOSTask class method) from_phonopy_pheasy_files() (emmet.core.phonon.PhononBSDOSTask class method) from_pmg() (emmet.archival.atoms.CrystalArchive class method) (emmet.core.band_theory.ElectronicBS class method) (emmet.core.band_theory.ElectronicDos class method) (emmet.core.phonon.PhononBS class method) (emmet.core.phonon.PhononDOS class method) (emmet.core.trajectory.AtomRelaxTrajectory class method) (emmet.core.vasp.models.ChgcarLike class method) from_pmg_like() (emmet.core.band_theory.ProjectedDos class method) from_potcar() (emmet.core.vasp.calculation.PotcarSpec class method) from_potcar_single() (emmet.core.vasp.calculation.PotcarSpec class method) from_qchem_files() (emmet.core.qchem.calculation.Calculation class method) from_qcinput() (emmet.core.qchem.calculation.CalculationInput class method) from_qcoutput() (emmet.core.qchem.calculation.CalculationOutput class method) from_SNLs() (emmet.core.provenance.ProvenanceDoc class method) from_str() (emmet.core.mpid_ext.SuffixedID class method) (emmet.core.mpid_ext.XasSpectrumID class method) from_structure() (emmet.core.absorption.AbsorptionDoc class method) (emmet.core.bonds.BondingDoc class method) (emmet.core.chemenv.ChemEnvDoc class method) (emmet.core.magnetism.MagnetismDoc class method) (emmet.core.material.BasePropertyMetadata class method) (emmet.core.oxidation_states.OxidationStateDoc class method) (emmet.core.robocrys.RobocrystallogapherDoc class method) from_sub_electrode() (emmet.core.electrode.VoltagePairDoc class method) from_task() (emmet.core.molecules.atomic.PartialChargesDoc class method) (emmet.core.molecules.atomic.PartialSpinsDoc class method) (emmet.core.molecules.bonds.MoleculeBondingDoc class method) (emmet.core.molecules.electric.ElectricMultipoleDoc class method) (emmet.core.molecules.orbitals.OrbitalDoc class method) (emmet.core.molecules.thermo.MoleculeThermoDoc class method) (emmet.core.molecules.trajectory.ForcesDoc class method) (emmet.core.molecules.trajectory.TrajectoryDoc class method) (emmet.core.molecules.vibration.VibrationDoc class method) from_task_doc() (emmet.core.vasp.validation.ValidationDoc class method) (emmet.core.vasp.validation_legacy.ValidationDoc class method) from_task_docs() (emmet.core.xas.XASDoc class method) from_taskdoc() (emmet.core.defect.DefectTaskDoc class method) from_tasks() (emmet.core.qchem.molecule.MoleculeDoc class method) (emmet.core.vasp.material.MaterialsDoc class method) from_ungrouped_structure_entries() (emmet.core.structure_group.StructureGroupDoc class method) from_vasp_calc_doc() (emmet.core.tasks.OutputDoc class method) from_vasp_calc_docs() (emmet.core.tasks.AnalysisDoc class method) from_vasp_files() (emmet.core.vasp.calculation.Calculation class method) from_vasp_outputs() (emmet.core.vasp.calculation.CalculationOutput class method) from_vasprun() (emmet.archival.vasp.volumetric.BandStructureArchive class method) (emmet.archival.vasp.volumetric.DosArchive class method) (emmet.core.tasks.TaskDoc class method) (emmet.core.trajectory.RelaxTrajectory class method) (emmet.core.vasp.calculation.Calculation class method) (emmet.core.vasp.calculation.CalculationInput class method) (emmet.core.vasp.calculation.FrequencyDependentDielectric class method) FSPathType (in module emmet.core.types.typing) functional_synonyms (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation) FUNCTIONALS (in module emmet.core.qchem.calc_types.calc_types) (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation)

G

GBSearchData (class in emmet.core.summary) GBTypeEnum (class in emmet.core.grain_boundary) generate_derived_fitting_data() (in module emmet.core.elasticity) generate_primary_fitting_data() (in module emmet.core.elasticity) generate_robocrys_condensed_struct_and_description() (in module emmet.core.utils) generic_groupby() (in module emmet.core.structure_group) get() (emmet.cli.state_manager.StateManager method) get_all_similarity_scores() (emmet.core.similarity.SimilarityScorer method) get_battery_formula() (in module emmet.core.electrode) get_bonds() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_conversion_elec_doc() (emmet.core.electrode.ConversionElectrodeDoc static method) get_derived_properties() (in module emmet.core.elasticity) get_distinct_hop_sites() (emmet.core.mobility.migrationgraph.MigrationGraphDoc static method) get_elec_doc() (emmet.core.electrode.InsertionElectrodeDoc static method) get_entries() (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) get_entry() (emmet.core.tasks.TaskDoc static method) get_equivalent_site_indices() (emmet.core.xas.SymmSites method) get_flat_models_from_model() (in module emmet.core.utils) get_free_energy() (in module emmet.core.molecules.thermo) get_graph_hash() (in module emmet.core.utils) get_hash_blocked() (in module emmet.core.utils) get_hop_cutoff() (in module emmet.builders.utils) get_hyperbonds() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_id_string() (emmet.core.molecules.metal_binding.MetalBindingData method) get_interactions() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_items() (emmet.builders.materials.absorption_spectrum.AbsorptionBuilder method) (emmet.builders.materials.alloys.AlloyPairBuilder method) (emmet.builders.materials.alloys.AlloyPairMemberBuilder method) (emmet.builders.materials.alloys.AlloySystemBuilder method) (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) (emmet.builders.materials.dielectric.DielectricBuilder method) (emmet.builders.materials.elasticity.ElasticityBuilder method) (emmet.builders.materials.electronic_structure.ElectronicStructureBuilder method) (emmet.builders.materials.magnetism.MagneticBuilder method) (emmet.builders.materials.piezoelectric.PiezoelectricBuilder method) (emmet.builders.materials.similarity.StructureSimilarityBuilder method) (emmet.builders.materials.substrates.SubstratesBuilder method) (emmet.builders.materials.summary.SummaryBuilder method) (emmet.builders.materials.thermo.ThermoBuilder method) (emmet.builders.vasp.materials.MaterialsBuilder method)

get_lone_pairs() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_molecule_id() (in module emmet.core.utils) get_most_similar() (emmet.core.similarity.SimilarityScorer method) get_num_formula_units() (in module emmet.core.utils) get_path_from_bandstructure() (in module emmet.core.band_theory) get_paths_summary_with_neb_res() (emmet.core.mobility.migrationgraph.MigrationGraphDoc static method) get_populations() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_potcar_stats() (in module emmet.builders.utils) get_sg() (in module emmet.core.utils) get_task_status() (emmet.cli.task_manager.TaskManager method) get_three_center_bonds() (emmet.core.molecules.orbitals.OrbitalDoc static method) get_trajectories_from_calculations() (in module emmet.core.vasp.calculation) get_uri() (in module emmet.core.tasks) get_vendi_score() (emmet.core.similarity.SimilarityScorer static method) GrainBoundaryDoc (class in emmet.core.grain_boundary) GrainBoundaryType (in module emmet.core.types.pymatgen_types.grain_boundary_adapter) GrainBoundaryTypeVar (in module emmet.core.types.pymatgen_types.grain_boundary_adapter) GraphDescriptorDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) GraphDescriptors (in module emmet.core.types.pymatgen_types.structure_graph_adapter) group_by_parent_lattice() (in module emmet.builders.materials.elasticity) group_entries_with_structure_matcher() (in module emmet.core.structure_group) group_molecules() (in module emmet.core.utils) group_structures() (in module emmet.core.utils)

H

has_full_output (emmet.core.trajectory.RelaxTrajectory property) HasProps (class in emmet.core.molecules.summary) (class in emmet.core.summary) heat_capacity() (emmet.core.phonon.PhononBSDOSTask method) HiddenPrints (class in emmet.builders.utils)

History (class in emmet.core.provenance) HopFailureReason (class in emmet.core.neb) HopState (class in emmet.core.mobility.migrationgraph) HopSummary (class in emmet.core.mobility.migrationgraph) Hyperbond (class in emmet.core.molecules.orbitals)

I

IdentifierType (in module emmet.core.types.typing) IgnoreCaseEnum (class in emmet.core.types.enums) infer_archive_format() (in module emmet.archival.base) InputDoc (class in emmet.core.tasks) InputSummary (class in emmet.core.vasp.task_valid) InsertionElectrodeDoc (class in emmet.core.electrode) InsertionElectrodeType (in module emmet.core.types.pymatgen_types.electrode_adapter) InsertionElectrodeTypeVar (in module emmet.core.types.pymatgen_types.electrode_adapter) InsertionVoltagePairDoc (class in emmet.core.electrode) Interaction (class in emmet.core.molecules.orbitals)

internal_energy() (emmet.core.phonon.PhononBSDOSTask method) invoke_calc_refresh() (in module emmet.cli.submission) invoke_calc_validation() (in module emmet.cli.submission) ionic_step_properties_used (emmet.core.trajectory.AtomRelaxTrajectory property) IonicStep (class in emmet.core.vasp.calculation) IRDielectric (class in emmet.core.polar) IRDielectricTensorType (in module emmet.core.types.pymatgen_types.ir_dielectric_tensor_adapter) IRDielectricTensorTypeVar (in module emmet.core.types.pymatgen_types.ir_dielectric_tensor_adapter) is_lasph (emmet.core.vasp.calculation.CalculationInput property) is_metal (emmet.core.band_theory.ElectronicBS property) is_task_running() (emmet.cli.task_manager.TaskManager method)

J

jsanitize() (in module emmet.core.utils)

JsonDictType (in module emmet.core.types.typing) JsonListType (in module emmet.core.types.typing)

K

KNOWN_ANON_FORMULAS (in module emmet.builders.materials.alloys) kpoints_deserializer() (in module emmet.core.types.pymatgen_types.kpoints_adapter) kpoints_serializer() (in module emmet.core.types.pymatgen_types.kpoints_adapter) KpointsType (in module emmet.core.types.pymatgen_types.kpoints_adapter)

KpointsTypeVar (in module emmet.core.types.pymatgen_types.kpoints_adapter) KpointType (in module emmet.core.types.pymatgen_types.kpoint_adapter) KpointTypeVar (in module emmet.core.types.pymatgen_types.kpoint_adapter) KPTS (emmet.core.types.enums.DeprecationMessage attribute) KSPACING (emmet.core.types.enums.DeprecationMessage attribute)

L

LatticeType (in module emmet.core.types.pymatgen_types.lattice_adapter) LatticeTypeVar (in module emmet.core.types.pymatgen_types.lattice_adapter) LDAU (emmet.core.types.enums.DeprecationMessage attribute) LegacyEOSModel (class in emmet.core.eos) level_of_theory() (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation)

LevelOfTheory (class in emmet.core.qchem.calc_types.enums) load() (emmet.cli.submission.Submission class method) load_default_settings() (emmet.core.settings.EmmetSettings class method) LonePair (class in emmet.core.molecules.orbitals) LOOSE_SPACEGROUP_SYMPREC (in module emmet.builders.materials.alloys) lot_solvent_string() (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation)

M

M3GNetSimilarity (class in emmet.core.similarity) MAG (emmet.core.types.enums.DeprecationMessage attribute) magnetic_moments (emmet.core.vasp.calculation.CalculationInput property) MagneticBuilder (class in emmet.builders.materials.magnetism) MagnetismDoc (class in emmet.core.magnetism) make_mol_graph() (in module emmet.core.utils) MANUAL (emmet.core.types.enums.DeprecationMessage attribute) MaterialsBuilder (class in emmet.builders.vasp.materials) MaterialsDoc (class in emmet.core.material) (class in emmet.core.vasp.material) MaterialsProject2020CompatibilityAdapterDictTypeVar (in module emmet.core.types.pymatgen_types.compatibility_adapter) MaterialsProjectAqueousCompatibilityAdapterDictTypeVar (in module emmet.core.types.pymatgen_types.compatibility_adapter) MaterialsProjectDFTMixingSchemeType (in module emmet.core.types.pymatgen_types.mixing_scheme_adapter) MaterialsProjectDFTMixingSchemeTypeVar (in module emmet.core.types.pymatgen_types.mixing_scheme_adapter) matgl (in module emmet.core.similarity) matrix_3x3_to_voigt() (in module emmet.core.math) max_barriers (emmet.core.neb.NebPathwayResult property) MAX_SCF (emmet.core.types.enums.DeprecationMessage attribute) maximal_spanning_non_intersecting_subsets() (in module emmet.builders.utils) MDTaskDocument (class in emmet.core.openff.tasks) METAL_BINDING_METHODS (in module emmet.core.molecules.metal_binding) MetalBindingComposite (class in emmet.core.molecules.summary) MetalBindingData (class in emmet.core.molecules.metal_binding) MetalBindingDoc (class in emmet.core.molecules.metal_binding) metals (in module emmet.core.molecules.bonds) METHODS_DESCRIPTION (in module emmet.core.chemenv) migrate_fields() (emmet.core.phonon.PhononBSDOSTask class method) migrate_legacy_data() (emmet.core.provenance.ProvenanceDoc class method) (emmet.core.provenance.SNLAbout class method) MigrationGraphBuilder (class in emmet.builders.mobility.migration_graph) MigrationGraphDoc (class in emmet.core.mobility.migrationgraph) MineralData (class in emmet.core.robocrys) MLDoc (class in emmet.core.ml) Mode (class in emmet.core.types.pymatgen_types.phase_diagram_adapter) model_config (emmet.archival.atoms.CrystalArchive attribute) (emmet.archival.atoms.StructureArchive attribute) (emmet.archival.base.Archiver attribute) (emmet.archival.core.FileArchive attribute) (emmet.archival.core.FileArchiveBase attribute) (emmet.archival.vasp.raw.RawArchive attribute) (emmet.archival.vasp.volumetric.BandStructureArchive attribute) (emmet.archival.vasp.volumetric.DosArchive attribute) (emmet.archival.vasp.volumetric.VaspVolumetricArchive attribute) (emmet.archival.volumetric.VolumetricArchive attribute) (emmet.builders.settings.EmmetBuildSettings attribute) (emmet.cli.submission.CalculationMetadata attribute) (emmet.cli.submission.Submission attribute) (emmet.core.absorption.AbsorptionDoc attribute) (emmet.core.alloys.AlloyPairDoc attribute) (emmet.core.alloys.AlloySystemDoc attribute) (emmet.core.band_theory.BandStructure attribute) (emmet.core.band_theory.BandTheoryBase attribute) (emmet.core.band_theory.ElectronicBS attribute) (emmet.core.band_theory.ElectronicDos attribute) (emmet.core.band_theory.ProjectedBS attribute) (emmet.core.band_theory.ProjectedDos attribute) (emmet.core.base.CalcMeta attribute) (emmet.core.base.EmmetBaseModel attribute) (emmet.core.base.EmmetMeta attribute) (emmet.core.bonds.BondingDoc attribute) (emmet.core.charge_density.ChgcarDataDoc attribute) (emmet.core.charge_density.VolumetricDataDoc attribute) (emmet.core.chemenv.ChemEnvDoc attribute) (emmet.core.corrected_entries.CorrectedEntriesDoc attribute) (emmet.core.defect.DefectInfo attribute) (emmet.core.defect.DefectTaskDoc attribute) (emmet.core.disorder.DisorderedTaskDoc attribute) (emmet.core.dois.DOIDoc attribute) (emmet.core.elasticity.BulkModulus attribute) (emmet.core.elasticity.ComplianceTensorDoc attribute) (emmet.core.elasticity.CriticalMessage attribute) (emmet.core.elasticity.ElasticityDoc attribute) (emmet.core.elasticity.ElasticTensorDoc attribute) (emmet.core.elasticity.FittingData attribute) (emmet.core.elasticity.ShearModulus attribute) (emmet.core.elasticity.SoundVelocity attribute) (emmet.core.elasticity.ThermalConductivity attribute) (emmet.core.elasticity.WarningMessage attribute) (emmet.core.elasticity_legacy.ElasticityData attribute) (emmet.core.elasticity_legacy.ElasticityDoc attribute) (emmet.core.electrode.BaseElectrode attribute) (emmet.core.electrode.ConversionElectrodeDoc attribute) (emmet.core.electrode.ConversionVoltagePairDoc attribute) (emmet.core.electrode.EntriesCompositionSummary attribute) (emmet.core.electrode.InsertionElectrodeDoc attribute) (emmet.core.electrode.InsertionVoltagePairDoc attribute) (emmet.core.electrode.VoltagePairDoc attribute) (emmet.core.electronic_structure.BandstructureData attribute) (emmet.core.electronic_structure.BandStructureSummaryData attribute) (emmet.core.electronic_structure.BSObjectDoc attribute) (emmet.core.electronic_structure.DosData attribute) (emmet.core.electronic_structure.DOSObjectDoc attribute) (emmet.core.electronic_structure.DosSummaryData attribute) (emmet.core.electronic_structure.ElectronicStructureBaseData attribute) (emmet.core.electronic_structure.ElectronicStructureDoc attribute) (emmet.core.electronic_structure.ElectronicStructureSummary attribute) (emmet.core.eos.EOSDoc attribute) (emmet.core.eos.EOSFit attribute) (emmet.core.feff.task.TaskDocument attribute) (emmet.core.fermi.FermiDoc attribute) (emmet.core.find_structure.FindMolecule attribute) (emmet.core.find_structure.FindStructure attribute) (emmet.core.formula_autocomplete.FormulaAutocomplete attribute) (emmet.core.grain_boundary.GrainBoundaryDoc attribute) (emmet.core.magnetism.MagnetismDoc attribute) (emmet.core.material.BasePropertyMetadata attribute) (emmet.core.material.CoreMoleculeDoc attribute) (emmet.core.material.MaterialsDoc attribute) (emmet.core.material.PropertyOrigin attribute) (emmet.core.material_property.PropertyDoc attribute) (emmet.core.ml.MLDoc attribute) (emmet.core.mobility.migrationgraph.HopSummary attribute) (emmet.core.mobility.migrationgraph.MigrationGraphDoc attribute) (emmet.core.molecules.atomic.PartialChargesDoc attribute) (emmet.core.molecules.atomic.PartialSpinsDoc attribute) (emmet.core.molecules.bonds.MoleculeBondingDoc attribute) (emmet.core.molecules.electric.ElectricMultipoleDoc attribute) (emmet.core.molecules.metal_binding.MetalBindingData attribute) (emmet.core.molecules.metal_binding.MetalBindingDoc attribute) (emmet.core.molecules.molecule_property.PropertyDoc attribute) (emmet.core.molecules.MolPropertyOrigin attribute) (emmet.core.molecules.orbitals.OrbitalDoc attribute) (emmet.core.molecules.redox.RedoxDoc attribute) (emmet.core.molecules.summary.BondingComposite attribute) (emmet.core.molecules.summary.MetalBindingComposite attribute) (emmet.core.molecules.summary.MoleculeSummaryDoc attribute) (emmet.core.molecules.summary.MultipolesComposite attribute) (emmet.core.molecules.summary.OrbitalComposite attribute) (emmet.core.molecules.summary.PartialChargesComposite attribute) (emmet.core.molecules.summary.PartialSpinsComposite attribute) (emmet.core.molecules.summary.RedoxComposite attribute) (emmet.core.molecules.summary.ThermoComposite attribute) (emmet.core.molecules.summary.VibrationComposite attribute) (emmet.core.molecules.thermo.MoleculeThermoDoc attribute) (emmet.core.molecules.trajectory.ForcesDoc attribute) (emmet.core.molecules.trajectory.TrajectoryDoc attribute) (emmet.core.molecules.vibration.VibrationDoc attribute) (emmet.core.molecules_jcesr.MoleculesDoc attribute) (emmet.core.mpcomplete.MPCompleteDoc attribute) (emmet.core.mpid_ext.BatteryID attribute) (emmet.core.mpid_ext.SuffixedID attribute) (emmet.core.mpid_ext.ThermoID attribute) (emmet.core.mpid_ext.XasSpectrumID attribute) (emmet.core.neb.BarrierAnalysis attribute) (emmet.core.neb.NebIntermediateImagesDoc attribute) (emmet.core.neb.NebPathwayResult attribute) (emmet.core.neb.NebResult attribute) (emmet.core.neb.NebTaskDoc attribute) (emmet.core.openff.tasks.ClassicalMDTaskDocument attribute) (emmet.core.openff.tasks.MDTaskDocument attribute) (emmet.core.openff.tasks.MoleculeSpec attribute) (emmet.core.openmm.calculations.CalculationsDoc attribute) (emmet.core.openmm.tasks.Calculation attribute) (emmet.core.openmm.tasks.CalculationInput attribute) (emmet.core.openmm.tasks.CalculationOutput attribute) (emmet.core.openmm.tasks.OpenMMTaskDocument attribute) (emmet.core.oxidation_states.OxidationStateDoc attribute) (emmet.core.phonon.AbinitPhonon attribute) (emmet.core.phonon.Ddb attribute) (emmet.core.phonon.Phonon attribute) (emmet.core.phonon.PhononBS attribute) (emmet.core.phonon.PhononBSDOSDoc attribute) (emmet.core.phonon.PhononBSDOSTask attribute) (emmet.core.phonon.PhononComputationalSettings attribute) (emmet.core.phonon.PhononDOS attribute) (emmet.core.phonon.PhononWebsiteBS attribute) (emmet.core.phonon.SoundVelocity attribute) (emmet.core.phonon.SumRuleChecks attribute) (emmet.core.phonon.ThermalDisplacement attribute) (emmet.core.phonon.ThermalDisplacementData attribute) (emmet.core.phonon.ThermodynamicProperties attribute) (emmet.core.phonon.VibrationalEnergy attribute) (emmet.core.polar.BornEffectiveCharges attribute) (emmet.core.polar.DielectricDoc attribute) (emmet.core.polar.IRDielectric attribute) (emmet.core.polar.PiezoelectricDoc attribute) (emmet.core.provenance.Author attribute) (emmet.core.provenance.History attribute) (emmet.core.provenance.ProvenanceDescription attribute) (emmet.core.provenance.ProvenanceDoc attribute) (emmet.core.provenance.SNLAbout attribute) (emmet.core.provenance.SNLDict attribute) (emmet.core.provenance.TransformationMeta attribute) (emmet.core.qchem.calculation.Calculation attribute) (emmet.core.qchem.calculation.CalculationInput attribute) (emmet.core.qchem.calculation.CalculationOutput attribute) (emmet.core.qchem.molecule.MoleculeDoc attribute) (emmet.core.qchem.task.OutputSummary attribute) (emmet.core.qchem.task.TaskDocument attribute) (emmet.core.robocrys.CondensedStructureData attribute) (emmet.core.robocrys.MineralData attribute) (emmet.core.robocrys.RobocrystallogapherDoc attribute) (emmet.core.settings.EmmetSettings attribute) (emmet.core.similarity.SimilarityDoc attribute) (emmet.core.similarity.SimilarityEntry attribute) (emmet.core.spectrum.SpectrumDoc attribute) (emmet.core.structure.MoleculeMetadata attribute) (emmet.core.structure.StructureMetadata attribute) (emmet.core.structure_group.StructureGroupDoc attribute) (emmet.core.substrates.SubstratesDoc attribute) (emmet.core.summary.GBSearchData attribute) (emmet.core.summary.SummaryDoc attribute) (emmet.core.summary.SummaryStats attribute) (emmet.core.summary.XASSearchData attribute) (emmet.core.surface_properties.SurfaceEntry attribute) (emmet.core.surface_properties.SurfacePropDoc attribute) (emmet.core.symmetry.PointGroupData attribute) (emmet.core.symmetry.SymmetryData attribute) (emmet.core.synthesis.core.SynthesisRecipe attribute) (emmet.core.synthesis.core.SynthesisSearchResultModel attribute) (emmet.core.synthesis.materials.Component attribute) (emmet.core.synthesis.materials.ExtractedMaterial attribute) (emmet.core.synthesis.materials.Values attribute) (emmet.core.synthesis.operations.Conditions attribute) (emmet.core.synthesis.operations.Operation attribute) (emmet.core.synthesis.operations.Value attribute) (emmet.core.synthesis.reaction.FormulaPart attribute) (emmet.core.synthesis.reaction.ReactionFormula attribute) (emmet.core.task.BaseTaskDocument attribute) (emmet.core.tasks.AnalysisDoc attribute) (emmet.core.tasks.CoreTaskDoc attribute) (emmet.core.tasks.CustodianDoc attribute) (emmet.core.tasks.DeprecationDoc attribute) (emmet.core.tasks.EntryDoc attribute) (emmet.core.tasks.InputDoc attribute) (emmet.core.tasks.OrigInputs attribute) (emmet.core.tasks.OutputDoc attribute) (emmet.core.tasks.TaskDoc attribute) (emmet.core.tasks.TrajectoryDoc attribute) (emmet.core.testing_utils.DataArchive attribute) (emmet.core.thermo.DecompositionProduct attribute) (emmet.core.thermo.PhaseDiagramDoc attribute) (emmet.core.thermo.ThermoDoc attribute) (emmet.core.trajectory.AtomRelaxTrajectory attribute) (emmet.core.trajectory.AtomTrajectory attribute) (emmet.core.trajectory.RelaxTrajectory attribute) (emmet.core.trajectory.Trajectory attribute) (emmet.core.types.pymatgen_types.bader.BaderAnalysis attribute) (emmet.core.vasp.calculation.Calculation attribute) (emmet.core.vasp.calculation.CalculationBaseModel attribute) (emmet.core.vasp.calculation.CalculationInput attribute) (emmet.core.vasp.calculation.CalculationOutput attribute) (emmet.core.vasp.calculation.CoreCalculationOutput attribute) (emmet.core.vasp.calculation.ElectronPhononDisplacedStructures attribute) (emmet.core.vasp.calculation.FrequencyDependentDielectric attribute) (emmet.core.vasp.calculation.IonicStep attribute) (emmet.core.vasp.calculation.Potcar attribute) (emmet.core.vasp.calculation.PotcarSpec attribute) (emmet.core.vasp.calculation.RunStatistics attribute) (emmet.core.vasp.material.BlessedCalcs attribute) (emmet.core.vasp.material.MaterialsDoc attribute) (emmet.core.vasp.models.AugChargeData attribute) (emmet.core.vasp.models.ChgcarLike attribute) (emmet.core.vasp.models.ElectronicStep attribute) (emmet.core.vasp.task_valid.InputSummary attribute) (emmet.core.vasp.task_valid.OutputSummary attribute) (emmet.core.vasp.task_valid.RunStatistics attribute) (emmet.core.vasp.task_valid.TaskDocument attribute) (emmet.core.vasp.utils.CalculationLocator attribute) (emmet.core.vasp.utils.FileMetadata attribute) (emmet.core.vasp.validation.ValidationDoc attribute) (emmet.core.vasp.validation_legacy.ValidationDataDict attribute) (emmet.core.vasp.validation_legacy.ValidationDoc attribute) (emmet.core.xas.XASDoc attribute) (emmet.core.xrd.XRDDoc attribute)

model_post_init() (emmet.cli.submission.Submission method) (emmet.core.alloys.AlloyPairDoc method) (emmet.core.charge_density.ChgcarDataDoc method) (emmet.core.phonon.PhononBS method) (emmet.core.tasks.OrigInputs method) (emmet.core.vasp.calculation.CalculationInput method) (emmet.core.vasp.validation.ValidationDoc method) module emmet.archival emmet.archival.atoms emmet.archival.base emmet.archival.core emmet.archival.utils emmet.archival.vasp emmet.archival.vasp.raw emmet.archival.vasp.volumetric emmet.archival.volumetric emmet.builders emmet.builders.abinit emmet.builders.feff emmet.builders.feff.xas emmet.builders.materials emmet.builders.materials.absorption_spectrum emmet.builders.materials.alloys emmet.builders.materials.basic_descriptors emmet.builders.materials.bonds emmet.builders.materials.chemenv emmet.builders.materials.corrected_entries emmet.builders.materials.dielectric emmet.builders.materials.elasticity emmet.builders.materials.electronic_structure emmet.builders.materials.magnetism emmet.builders.materials.oxidation_states emmet.builders.materials.piezoelectric emmet.builders.materials.robocrys emmet.builders.materials.similarity emmet.builders.materials.substrates emmet.builders.materials.summary emmet.builders.materials.thermo emmet.builders.mobility emmet.builders.mobility.migration_graph emmet.builders.settings emmet.builders.utils emmet.builders.vasp emmet.builders.vasp.materials emmet.builders.vasp.task_validator emmet.cli emmet.cli.entry_point emmet.cli.state_manager emmet.cli.submission emmet.cli.submit emmet.cli.task_manager emmet.cli.tasks emmet.cli.utils emmet.core emmet.core.absorption emmet.core.alloys emmet.core.arrow emmet.core.band_theory emmet.core.base emmet.core.bonds emmet.core.charge_density emmet.core.chemenv emmet.core.corrected_entries emmet.core.defect emmet.core.disorder emmet.core.dois emmet.core.elasticity emmet.core.elasticity_legacy emmet.core.electrode emmet.core.electronic_structure emmet.core.eos emmet.core.feff emmet.core.feff.task emmet.core.fermi emmet.core.find_structure emmet.core.formula_autocomplete emmet.core.grain_boundary emmet.core.magnetism emmet.core.material emmet.core.material_property emmet.core.math emmet.core.ml emmet.core.mobility emmet.core.mobility.migrationgraph emmet.core.molecules emmet.core.molecules.atomic emmet.core.molecules.bonds emmet.core.molecules.electric emmet.core.molecules.metal_binding emmet.core.molecules.molecule_property emmet.core.molecules.orbitals emmet.core.molecules.redox emmet.core.molecules.summary emmet.core.molecules.thermo emmet.core.molecules.trajectory emmet.core.molecules.vibration emmet.core.molecules_jcesr emmet.core.mpcomplete emmet.core.mpid emmet.core.mpid_ext emmet.core.neb emmet.core.openff emmet.core.openff.tasks emmet.core.openmm emmet.core.openmm.calculations emmet.core.openmm.tasks emmet.core.oxidation_states emmet.core.phonon emmet.core.polar emmet.core.provenance emmet.core.qchem emmet.core.qchem.calc_types emmet.core.qchem.calc_types.calc_types emmet.core.qchem.calc_types.em_utils emmet.core.qchem.calc_types.enums emmet.core.qchem.calc_types.utils emmet.core.qchem.calculation emmet.core.qchem.molecule emmet.core.qchem.task emmet.core.robocrys emmet.core.settings emmet.core.similarity emmet.core.spectrum emmet.core.structure emmet.core.structure_group emmet.core.substrates emmet.core.summary emmet.core.surface_properties emmet.core.symmetry emmet.core.synthesis emmet.core.synthesis.core emmet.core.synthesis.materials emmet.core.synthesis.operations emmet.core.synthesis.reaction emmet.core.task emmet.core.tasks emmet.core.testing_utils emmet.core.thermo emmet.core.trajectory emmet.core.types emmet.core.types.enums emmet.core.types.pymatgen_types emmet.core.types.pymatgen_types.alloy_adapter emmet.core.types.pymatgen_types.bader emmet.core.types.pymatgen_types.balanced_reaction_adapter emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter emmet.core.types.pymatgen_types.compatibility_adapter emmet.core.types.pymatgen_types.composition_adapter emmet.core.types.pymatgen_types.computed_entries_adapter emmet.core.types.pymatgen_types.defect_adapter emmet.core.types.pymatgen_types.diffraction_pattern_adapter emmet.core.types.pymatgen_types.dos_adapter emmet.core.types.pymatgen_types.electrode_adapter emmet.core.types.pymatgen_types.element_adapter emmet.core.types.pymatgen_types.grain_boundary_adapter emmet.core.types.pymatgen_types.ir_dielectric_tensor_adapter emmet.core.types.pymatgen_types.kpoint_adapter emmet.core.types.pymatgen_types.kpoints_adapter emmet.core.types.pymatgen_types.lattice_adapter emmet.core.types.pymatgen_types.mixing_scheme_adapter emmet.core.types.pymatgen_types.outcar_adapter emmet.core.types.pymatgen_types.phase_diagram_adapter emmet.core.types.pymatgen_types.phonon_adapter emmet.core.types.pymatgen_types.poscar_adapter emmet.core.types.pymatgen_types.properties emmet.core.types.pymatgen_types.sites_adapter emmet.core.types.pymatgen_types.species_adapter emmet.core.types.pymatgen_types.structure_adapter emmet.core.types.pymatgen_types.structure_graph_adapter emmet.core.types.pymatgen_types.structure_matcher_adapter emmet.core.types.pymatgen_types.trajectory_adapter emmet.core.types.pymatgen_types.xas_adapter emmet.core.types.typing emmet.core.utils emmet.core.vasp emmet.core.vasp.calc_types emmet.core.vasp.calc_types.enums emmet.core.vasp.calc_types.utils emmet.core.vasp.calculation emmet.core.vasp.material emmet.core.vasp.models emmet.core.vasp.task_valid emmet.core.vasp.utils emmet.core.vasp.validation emmet.core.vasp.validation_legacy emmet.core.xas emmet.core.xrd MoleculeBondingDoc (class in emmet.core.molecules.bonds) MoleculeDoc (class in emmet.core.qchem.molecule) MoleculeGraphType (in module emmet.core.types.pymatgen_types.structure_graph_adapter) MoleculeGraphTypeVar (in module emmet.core.types.pymatgen_types.structure_graph_adapter) MoleculeMetadata (class in emmet.core.structure) molecules (emmet.core.molecules.trajectory.TrajectoryDoc property) MoleculesDoc (class in emmet.core.molecules_jcesr) MoleculeSpec (class in emmet.core.openff.tasks) MoleculeSummaryDoc (class in emmet.core.molecules.summary) MoleculeThermoDoc (class in emmet.core.molecules.thermo) MoleculeType (in module emmet.core.types.pymatgen_types.structure_adapter) MoleculeTypeVar (in module emmet.core.types.pymatgen_types.structure_adapter) MolPropertyOrigin (class in emmet.core.molecules) MPCompleteDataStatus (class in emmet.core.mpcomplete) MPCompleteDoc (class in emmet.core.mpcomplete) MPCULE_REGEX_PATTERN (in module emmet.core.mpid) MPculeID (class in emmet.core.mpid) MPID (class in emmet.core.mpid) MPID_REGEX_PATTERN (in module emmet.core.mpid) MSONableTypedLatticeDict (class in emmet.core.types.pymatgen_types.lattice_adapter) MSONableTypedSiteDict (class in emmet.core.types.pymatgen_types.sites_adapter) MSONableTypedSpeciesDict (class in emmet.core.types.pymatgen_types.species_adapter) MultipolesComposite (class in emmet.core.molecules.summary)

N

NaturalPopulation (class in emmet.core.molecules.orbitals) nbo_molecule_graph() (in module emmet.core.molecules.bonds) NebIntermediateImagesDoc (class in emmet.core.neb) NebMethod (class in emmet.core.neb) NebPathwayResult (class in emmet.core.neb)

NebResult (class in emmet.core.neb) NebTaskDoc (class in emmet.core.neb) NEG_FREQ (emmet.core.phonon.PhononWarnings attribute) next_safe (emmet.core.mpid.AlphaID property) nn_target_classes (in module emmet.builders.materials.basic_descriptors) NullableDateTimeType (in module emmet.core.types.typing)

O

obtain_path_type() (in module emmet.core.band_theory) openbabel (in module emmet.core.qchem.molecule) (in module emmet.core.structure) OpenMMTaskDocument (class in emmet.core.openmm.tasks) Operation (class in emmet.core.synthesis.operations) OperationTypeEnum (class in emmet.core.synthesis.operations) OrbitalComposite (class in emmet.core.molecules.summary) OrbitalDoc (class in emmet.core.molecules.orbitals)

OrigInputs (class in emmet.core.tasks) OutcarType (in module emmet.core.types.pymatgen_types.outcar_adapter) OutputDoc (class in emmet.core.tasks) OutputSummary (class in emmet.core.qchem.task) (class in emmet.core.vasp.task_valid) OxidationStateDoc (class in emmet.core.oxidation_states) OxidationStatesBuilder (class in emmet.builders.materials.oxidation_states) OxiStateAssigner (class in emmet.core.oxidation_states)

P

padded (emmet.core.mpid.AlphaID property) parse_json() (in module emmet.core.disorder) parse_str_or_dict() (emmet.core.provenance.ProvenanceDescription class method) PartialChargesComposite (class in emmet.core.molecules.summary) PartialChargesDoc (class in emmet.core.molecules.atomic) PartialSpinsComposite (class in emmet.core.molecules.summary) PartialSpinsDoc (class in emmet.core.molecules.atomic) parts (emmet.core.mpid.AlphaID property) phase_diagram_deserializer() (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) phase_diagram_serde() (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) phase_diagram_serializer() (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) PhaseDiagramDoc (class in emmet.core.thermo) PhaseDiagramType (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) PhaseDiagramTypeVar (in module emmet.core.types.pymatgen_types.phase_diagram_adapter) Phonon (class in emmet.core.phonon) PhononBandStructureSymmLineTypeVar (in module emmet.core.types.pymatgen_types.phonon_adapter) PhononBS (class in emmet.core.phonon) PhononBSDOSDoc (class in emmet.core.phonon) PhononBSDOSTask (class in emmet.core.phonon) PhononComputationalSettings (class in emmet.core.phonon) PhononDOS (class in emmet.core.phonon) PhononDosTypeVar (in module emmet.core.types.pymatgen_types.phonon_adapter) PhononMethod (class in emmet.core.phonon) PhononWarnings (class in emmet.core.phonon) PhononWebsiteBS (class in emmet.core.phonon) PhononWebsiteStruct (class in emmet.core.phonon) PiezoelectricBuilder (class in emmet.builders.materials.piezoelectric) PiezoelectricDoc (class in emmet.core.polar) PMG_OBJ (in module emmet.archival.vasp) (in module emmet.archival.vasp.volumetric) pmg_version (in module emmet.core.base) PointGroupData (class in emmet.core.symmetry) pop_cse_empty_keys() (in module emmet.core.types.pymatgen_types.computed_entries_adapter) pop_defect_empty_structure_fields() (in module emmet.core.types.pymatgen_types.defect_adapter) pop_empty_alloy_pair_structure_keys() (in module emmet.core.types.pymatgen_types.alloy_adapter) pop_empty_alloy_system_structure_keys() (in module emmet.core.types.pymatgen_types.alloy_adapter) pop_empty_bs_keys() (in module emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) pop_empty_dos_keys() (in module emmet.core.types.pymatgen_types.dos_adapter) pop_empty_gb_keys() (in module emmet.core.types.pymatgen_types.grain_boundary_adapter) pop_empty_graph_keys() (in module emmet.core.types.pymatgen_types.structure_graph_adapter) pop_empty_keys_from_structure() (in module emmet.core.types.pymatgen_types.phonon_adapter) pop_empty_structure_keys() (in module emmet.core.types.pymatgen_types.structure_adapter) pop_poscar_empty_structure_keys() (in module emmet.core.types.pymatgen_types.poscar_adapter) pop_xas_empty_structure_fields() (in module emmet.core.types.pymatgen_types.xas_adapter)

poscar (emmet.core.vasp.calculation.CalculationInput property) PoscarType (in module emmet.core.types.pymatgen_types.poscar_adapter) PoscarTypeVar (in module emmet.core.types.pymatgen_types.poscar_adapter) Potcar (class in emmet.core.vasp.calculation) POTCAR (emmet.core.types.enums.DeprecationMessage attribute) PotcarSpec (class in emmet.core.vasp.calculation) prechunk() (emmet.builders.materials.absorption_spectrum.AbsorptionBuilder method) (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) (emmet.builders.materials.dielectric.DielectricBuilder method) (emmet.builders.materials.electronic_structure.ElectronicStructureBuilder method) (emmet.builders.materials.magnetism.MagneticBuilder method) (emmet.builders.materials.piezoelectric.PiezoelectricBuilder method) (emmet.builders.materials.substrates.SubstratesBuilder method) (emmet.builders.materials.summary.SummaryBuilder method) (emmet.builders.materials.thermo.ThermoBuilder method) (emmet.builders.vasp.materials.MaterialsBuilder method) primitive_structure (emmet.core.phonon.PhononBS property) process_item() (emmet.builders.feff.xas.XASBuilder method) (emmet.builders.materials.absorption_spectrum.AbsorptionBuilder method) (emmet.builders.materials.alloys.AlloyPairBuilder method) (emmet.builders.materials.alloys.AlloyPairMemberBuilder method) (emmet.builders.materials.alloys.AlloySystemBuilder method) (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) (emmet.builders.materials.dielectric.DielectricBuilder method) (emmet.builders.materials.elasticity.ElasticityBuilder method) (emmet.builders.materials.electronic_structure.ElectronicStructureBuilder method) (emmet.builders.materials.magnetism.MagneticBuilder method) (emmet.builders.materials.piezoelectric.PiezoelectricBuilder method) (emmet.builders.materials.similarity.StructureSimilarityBuilder method) (emmet.builders.materials.substrates.SubstratesBuilder method) (emmet.builders.materials.summary.SummaryBuilder method) (emmet.builders.materials.thermo.ThermoBuilder method) (emmet.builders.vasp.materials.MaterialsBuilder method) ProjectedBS (class in emmet.core.band_theory) ProjectedDos (class in emmet.core.band_theory) PropertyDoc (class in emmet.core.material_property) (class in emmet.core.molecules.molecule_property) PropertyOrigin (class in emmet.core.material) ProvenanceDescription (class in emmet.core.provenance) ProvenanceDoc (class in emmet.core.provenance) pseudo_potentials (emmet.core.vasp.calculation.CalculationInput property) push() (emmet.cli.submission.Submission method) PY_PRIMITIVES_TO_ARROW (in module emmet.core.arrow) PYMATGEN_KNOWN_EOS_MODELS (in module emmet.core.eos)

Q

QChemStatus (class in emmet.core.qchem.task)

query_open_data() (in module emmet.builders.utils)

R

raw_archive_hierarchy_from_files() (in module emmet.archival.vasp.raw) RawArchive (class in emmet.archival.vasp.raw) ReactionFormula (class in emmet.core.synthesis.reaction) recursive_discover_vasp_files() (in module emmet.core.vasp.utils) RED (in module emmet.core.arrow) RedoxComposite (class in emmet.core.molecules.summary) RedoxDoc (class in emmet.core.molecules.redox) reference_potential (in module emmet.core.molecules.redox) refresh() (emmet.cli.submission.CalculationMetadata method) RelaxTrajectory (class in emmet.core.trajectory) remove_from() (emmet.cli.submission.Submission method)

reorder_sites() (emmet.core.trajectory.AtomRelaxTrajectory static method) REQUIRED_METADATA_KEYS (in module emmet.core.disorder) REQUIRED_VASP_FILES (in module emmet.core.vasp.utils) (in module emmet.core.vasp.validation) requires_arrow() (in module emmet.core.utils) RESET (in module emmet.core.arrow) RobocrystallogapherDoc (class in emmet.core.robocrys) RobocrystallographerBuilder (class in emmet.builders.materials.robocrys) run_type() (in module emmet.core.vasp.calc_types.utils) RunStatistics (class in emmet.core.vasp.calculation) (class in emmet.core.vasp.task_valid) RunType (class in emmet.core.vasp.calc_types.enums)

S

S (in module emmet.core.structure) s_hash() (in module emmet.core.structure_group) safe_entry_point() (in module emmet.cli.entry_point) sanity_check() (in module emmet.core.elasticity) save() (emmet.cli.submission.Submission method) select_final_opt_deform_tasks() (in module emmet.builders.materials.elasticity) SET (emmet.core.types.enums.DeprecationMessage attribute) set() (emmet.cli.state_manager.StateManager method) set_barriers() (emmet.core.neb.NebResult method) set_model_pre_fields() (emmet.core.tasks.TaskDoc class method) set_msonable_type_adapter() (in module emmet.core.utils) set_top_levels() (emmet.core.neb.NebPathwayResult method) shear_vrh_no_suffix() (emmet.core.ml.MLDoc class method) ShearModulus (class in emmet.core.elasticity) ShreddedEigendisplacements (class in emmet.core.phonon) SimilarityDoc (class in emmet.core.similarity) SimilarityEntry (class in emmet.core.similarity) SimilarityMethod (class in emmet.core.similarity) SimilarityScorer (class in emmet.core.similarity) SMALL_Q_NEG_FREQ (emmet.core.phonon.PhononWarnings attribute) smd_synonyms (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation) SNLAbout (class in emmet.core.provenance) SNLDict (class in emmet.core.provenance) solvent() (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation) SoundVelocity (class in emmet.core.elasticity) (class in emmet.core.phonon) SpeciesType (in module emmet.core.types.pymatgen_types.species_adapter) SpeciesTypeVar (in module emmet.core.types.pymatgen_types.species_adapter) SpectrumDoc (class in emmet.core.spectrum) SPINS_METHODS (in module emmet.core.molecules.atomic) SpinType (in module emmet.core.electronic_structure) SpinTypeVar (in module emmet.core.electronic_structure)

stage_for_push() (emmet.cli.submission.Submission method) start_task() (emmet.cli.task_manager.TaskManager method) StateManager (class in emmet.cli.state_manager) StoreTrajectoryOption (class in emmet.core.types.enums) string (emmet.core.mpid.AlphaID property) structure_entry (emmet.core.tasks.TaskDoc property) (emmet.core.vasp.task_valid.TaskDocument property) StructureArchive (class in emmet.archival.atoms) StructureGraphType (in module emmet.core.types.pymatgen_types.structure_graph_adapter) StructureGraphTypeVar (in module emmet.core.types.pymatgen_types.structure_graph_adapter) StructureGroupDoc (class in emmet.core.structure_group) StructureMatcherType (in module emmet.core.types.pymatgen_types.structure_matcher_adapter) StructureMatcherTypeVar (in module emmet.core.types.pymatgen_types.structure_matcher_adapter) StructureMetadata (class in emmet.core.structure) StructureSimilarityBuilder (class in emmet.builders.materials.similarity) StructureType (in module emmet.core.types.pymatgen_types.structure_adapter) StructureTypeVar (in module emmet.core.types.pymatgen_types.structure_adapter) Submission (class in emmet.cli.submission) SubstratesBuilder (class in emmet.builders.materials.substrates) SubstratesDoc (class in emmet.core.substrates) SuffixedID (class in emmet.core.mpid_ext) summary_fields (in module emmet.core.molecules.summary) (in module emmet.core.summary) SummaryBuilder (class in emmet.builders.materials.summary) SummaryDoc (class in emmet.core.summary) SummaryStats (class in emmet.core.summary) SumRuleChecks (class in emmet.core.phonon) SurfaceEntry (class in emmet.core.surface_properties) SurfacePropDoc (class in emmet.core.surface_properties) symmetrize_stresses() (in module emmet.core.elasticity) SYMMETRY (emmet.core.types.enums.DeprecationMessage attribute) SymmetryData (class in emmet.core.symmetry) SymmSites (class in emmet.core.xas) SynthesisRecipe (class in emmet.core.synthesis.core) SynthesisSearchResultModel (class in emmet.core.synthesis.core) SynthesisTypeEnum (class in emmet.core.synthesis.core)

T

T (in module emmet.core.structure) task_doc_to_vasp_files() (emmet.core.vasp.validation.ValidationDoc static method) TASK_NAMES (in module emmet.core.tasks) (in module emmet.core.vasp.utils) task_type() (in module emmet.core.qchem.calc_types.em_utils) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.calculation) (in module emmet.core.vasp.calc_types.utils) TaskDoc (class in emmet.core.tasks) TaskDocument (class in emmet.core.feff.task) (class in emmet.core.qchem.task) (class in emmet.core.vasp.task_valid) TaskManager (class in emmet.cli.task_manager) TaskState (class in emmet.core.types.enums) TaskType (class in emmet.core.qchem.calc_types.enums) (class in emmet.core.vasp.calc_types.enums) TaskValidator (class in emmet.builders.vasp.task_validator) terminate_task() (emmet.cli.task_manager.TaskManager method) TEST_FILES_DIR (in module emmet.core.testing_utils) ThermalConductivity (class in emmet.core.elasticity) ThermalDisplacement (class in emmet.core.phonon) ThermalDisplacementData (class in emmet.core.phonon) ThermoBuilder (class in emmet.builders.materials.thermo) ThermoComposite (class in emmet.core.molecules.summary) ThermoDoc (class in emmet.core.thermo) ThermodynamicProperties (class in emmet.core.phonon) ThermoID (class in emmet.core.mpid_ext) ThermoType (class in emmet.core.types.enums) ThreeCenterBond (class in emmet.core.molecules.orbitals) to() (emmet.core.trajectory.AtomRelaxTrajectory method) to_archive() (emmet.archival.base.Archiver method) to_arrow() (emmet.archival.atoms.CrystalArchive method) (emmet.archival.base.Archiver method) (emmet.archival.vasp.volumetric.BandStructureArchive method) (emmet.archival.vasp.volumetric.DosArchive method) (emmet.archival.vasp.volumetric.VaspVolumetricArchive method) (emmet.archival.volumetric.VolumetricArchive method) (emmet.core.trajectory.AtomRelaxTrajectory method) (emmet.core.trajectory.RelaxTrajectory method) to_json() (emmet.core.testing_utils.DataArchive method) to_pmg (emmet.core.phonon.PhononBS property) (emmet.core.phonon.PhononDOS property) to_pmg() (emmet.core.band_theory.ElectronicBS method) (emmet.core.band_theory.ElectronicDos method) (emmet.core.trajectory.AtomRelaxTrajectory method) (emmet.core.vasp.models.ChgcarLike method) to_pmg_like() (emmet.core.band_theory.ProjectedDos method) to_task_doc() (emmet.archival.vasp.raw.RawArchive class method) trajectories (emmet.core.tasks.TaskDoc property) Trajectory (class in emmet.core.trajectory) TrajectoryDoc (class in emmet.core.molecules.trajectory) (class in emmet.core.tasks) TrajectoryType (in module emmet.core.types.pymatgen_types.trajectory_adapter) TrajectoryTypeVar (in module emmet.core.types.pymatgen_types.trajectory_adapter) TrajFormat (class in emmet.core.trajectory) TransformationMeta (class in emmet.core.provenance) Type (class in emmet.core.xas) TYPE_CHECKING (in module emmet.archival.atoms) (in module emmet.archival.base) (in module emmet.archival.core) (in module emmet.archival.vasp.raw) (in module emmet.archival.vasp.volumetric) (in module emmet.archival.volumetric) (in module emmet.builders.materials.absorption_spectrum) (in module emmet.builders.materials.corrected_entries) (in module emmet.builders.materials.dielectric) (in module emmet.builders.materials.elasticity) (in module emmet.builders.materials.magnetism) (in module emmet.builders.materials.thermo) (in module emmet.builders.utils) (in module emmet.builders.vasp.materials) (in module emmet.core.absorption) (in module emmet.core.band_theory) (in module emmet.core.bonds) (in module emmet.core.charge_density) (in module emmet.core.chemenv) (in module emmet.core.defect) (in module emmet.core.electronic_structure) (in module emmet.core.eos) (in module emmet.core.magnetism) (in module emmet.core.material) (in module emmet.core.mobility.migrationgraph) (in module emmet.core.molecules.bonds) (in module emmet.core.molecules.metal_binding) (in module emmet.core.molecules.molecule_property) (in module emmet.core.molecules.orbitals) (in module emmet.core.molecules.redox) (in module emmet.core.molecules.summary) (in module emmet.core.mpid) (in module emmet.core.mpid_ext) (in module emmet.core.neb) (in module emmet.core.openmm.tasks) (in module emmet.core.oxidation_states) (in module emmet.core.phonon) (in module emmet.core.polar) (in module emmet.core.provenance) (in module emmet.core.qchem.calc_types.utils) (in module emmet.core.qchem.task) (in module emmet.core.robocrys) (in module emmet.core.settings) (in module emmet.core.similarity) (in module emmet.core.structure) (in module emmet.core.structure_group) (in module emmet.core.summary) (in module emmet.core.symmetry) (in module emmet.core.tasks) (in module emmet.core.testing_utils) (in module emmet.core.trajectory) (in module emmet.core.types.enums) (in module emmet.core.types.typing) (in module emmet.core.utils) (in module emmet.core.vasp.calc_types.utils) (in module emmet.core.vasp.calculation) (in module emmet.core.vasp.models) (in module emmet.core.vasp.utils) (in module emmet.core.vasp.validation) (in module emmet.core.vasp.validation_legacy) (in module emmet.core.xas) (in module emmet.core.xrd)

type_override() (in module emmet.core.utils) TypedAbinitInputVars (class in emmet.core.phonon) TypedAdjacencyDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) TypedAggregateProperitesDict (class in emmet.core.types.pymatgen_types.properties) TypedAlloyMemberDict (class in emmet.core.types.pymatgen_types.alloy_adapter) TypedAlloyPairDict (class in emmet.core.types.pymatgen_types.alloy_adapter) TypedAlloySystemDict (class in emmet.core.types.pymatgen_types.alloy_adapter) TypedBalancedReactionDict (class in emmet.core.types.pymatgen_types.balanced_reaction_adapter) TypedBandDict (class in emmet.core.types.typing) TypedBandDictureSymmLineDict (class in emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) TypedBandGapDict (class in emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) TypedBaseInputDict (class in emmet.core.phonon) TypedBondLengthStatsDict (class in emmet.core.bonds) TypedBoolDict (class in emmet.core.alloys) TypedBranchDict (class in emmet.core.types.pymatgen_types.bandstructure_symm_line_adapter) TypedCEDataDict (class in emmet.core.types.pymatgen_types.computed_entries_adapter) TypedCEParameterDict (class in emmet.core.types.pymatgen_types.computed_entries_adapter) TypedComparatorDict (class in emmet.core.types.pymatgen_types.structure_matcher_adapter) TypedCompatibilityDict (class in emmet.core.types.pymatgen_types.compatibility_adapter) TypedCompleteDosDict (class in emmet.core.types.pymatgen_types.dos_adapter) TypedComputedDataDict (class in emmet.core.types.pymatgen_types.phase_diagram_adapter) TypedComputedEntryDict (class in emmet.core.types.pymatgen_types.computed_entries_adapter) TypedComputedStructureEntryDict (class in emmet.core.types.pymatgen_types.computed_entries_adapter) TypedConversionElectrodeDict (class in emmet.core.types.pymatgen_types.electrode_adapter) TypedConversionVoltagePairDict (class in emmet.core.types.pymatgen_types.electrode_adapter) TypedDdBaseDict (class in emmet.core.phonon) TypedDdeInputDict (class in emmet.core.phonon) TypedDdkInputDict (class in emmet.core.phonon) TypedDefectDict (class in emmet.core.types.pymatgen_types.defect_adapter) TypedDiffractionPatternDict (class in emmet.core.types.pymatgen_types.diffraction_pattern_adapter) TypedDisorderedTaskMetadata (class in emmet.core.disorder) TypedDosDict (class in emmet.core.types.pymatgen_types.dos_adapter) TypedElementDict (class in emmet.core.types.pymatgen_types.xas_adapter) TypedGrainBoundaryDict (class in emmet.core.types.pymatgen_types.grain_boundary_adapter) TypedGraphDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) TypedHKLDict (class in emmet.core.types.pymatgen_types.diffraction_pattern_adapter) TypedInsertionElectrodeDict (class in emmet.core.types.pymatgen_types.electrode_adapter) TypedInsertionVoltagePairDict (class in emmet.core.types.pymatgen_types.electrode_adapter) TypedIRDTensorDict (class in emmet.core.types.pymatgen_types.ir_dielectric_tensor_adapter) TypedKpointDict (class in emmet.core.types.pymatgen_types.kpoint_adapter) TypedKpointsDict (class in emmet.core.types.pymatgen_types.kpoints_adapter) TypedLatticeDict (class in emmet.core.types.pymatgen_types.lattice_adapter) TypedMaterialsProject2020CompatibilityAdapterDict (class in emmet.core.types.pymatgen_types.compatibility_adapter) TypedMaterialsProjectAqueousCompatibilityAdapterDict (class in emmet.core.types.pymatgen_types.compatibility_adapter) TypedMaterialsProjectDFTMixingSchemeDict (class in emmet.core.types.pymatgen_types.mixing_scheme_adapter) TypedMoleculeDict (class in emmet.core.types.pymatgen_types.structure_adapter) TypedMoleculeGraphDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) TypedMSONableElementDict (class in emmet.core.types.pymatgen_types.phase_diagram_adapter) TypedNodeDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) TypedOutcarDict (class in emmet.core.types.pymatgen_types.outcar_adapter) TypedPerIonProps (class in emmet.core.types.pymatgen_types.outcar_adapter) TypedPhaseDiagramDict (class in emmet.core.types.pymatgen_types.phase_diagram_adapter) TypedPhononBandStructureSymmLineDict (class in emmet.core.types.pymatgen_types.phonon_adapter) TypedPhononDosDict (class in emmet.core.types.pymatgen_types.phonon_adapter) TypedPhononInputDict (class in emmet.core.phonon) TypedPoscarDict (class in emmet.core.types.pymatgen_types.poscar_adapter) TypedPotcarKeywordsDict (class in emmet.core.vasp.calculation) TypedPotcarStatsDict (class in emmet.core.vasp.calculation) TypedPotcarSummaryStatsDict (class in emmet.core.vasp.calculation) TypedPseudopotentialsDict (class in emmet.core.phonon) TypedRangeDict (class in emmet.core.alloys) TypedSearchDict (class in emmet.core.alloys) TypedSimplexDict (class in emmet.core.types.pymatgen_types.phase_diagram_adapter) TypedSiteDict (class in emmet.core.types.pymatgen_types.sites_adapter) TypedSiteProperitesDict (class in emmet.core.types.pymatgen_types.properties) TypedSpeciesDict (class in emmet.core.types.pymatgen_types.species_adapter) TypedStatisticsDict (class in emmet.core.vasp.calculation) TypedStructureDict (class in emmet.core.types.pymatgen_types.structure_adapter) TypedStructureGraphDict (class in emmet.core.types.pymatgen_types.structure_graph_adapter) TypedStructureMatcherDict (class in emmet.core.types.pymatgen_types.structure_matcher_adapter) TypedSupportedPropertiesDict (class in emmet.core.types.pymatgen_types.alloy_adapter) TypedTrajectoryDict (class in emmet.core.types.pymatgen_types.trajectory_adapter) TypedXASSpectrumDict (class in emmet.core.types.pymatgen_types.xas_adapter)

U

unary_function() (emmet.builders.materials.basic_descriptors.BasicDescriptorsBuilder method) (emmet.builders.materials.bonds.BondingBuilder method) (emmet.builders.materials.chemenv.ChemEnvBuilder method) (emmet.builders.materials.oxidation_states.OxidationStatesBuilder method) (emmet.builders.materials.robocrys.RobocrystallographerBuilder method) (emmet.builders.mobility.migration_graph.MigrationGraphBuilder method) (emmet.builders.vasp.task_validator.TaskValidator method) undeform_structure() (in module emmet.core.utils) UNKNOWN (emmet.core.types.enums.DeprecationMessage attribute) update_targets() (emmet.builders.feff.xas.XASBuilder method) (emmet.builders.materials.absorption_spectrum.AbsorptionBuilder method) (emmet.builders.materials.alloys.AlloyPairBuilder method) (emmet.builders.materials.alloys.AlloyPairMemberBuilder method) (emmet.builders.materials.alloys.AlloySystemBuilder method) (emmet.builders.materials.corrected_entries.CorrectedEntriesBuilder method) (emmet.builders.materials.dielectric.DielectricBuilder method) (emmet.builders.materials.elasticity.ElasticityBuilder method) (emmet.builders.materials.electronic_structure.ElectronicStructureBuilder method) (emmet.builders.materials.magnetism.MagneticBuilder method) (emmet.builders.materials.piezoelectric.PiezoelectricBuilder method) (emmet.builders.materials.similarity.StructureSimilarityBuilder method) (emmet.builders.materials.substrates.SubstratesBuilder method) (emmet.builders.materials.summary.SummaryBuilder method) (emmet.builders.materials.thermo.ThermoBuilder method) (emmet.builders.vasp.materials.MaterialsBuilder method)

utcnow() (in module emmet.core.utils)

V

v (in module emmet.core.vasp.utils) VALID_ALPHA_SEPARATORS (in module emmet.core.mpid) validate() (emmet.archival.vasp.raw.RawArchive class method) (emmet.core.mpid.AlphaID class method) (emmet.core.types.enums.ValueEnum class method) validate_calculation() (emmet.cli.submission.CalculationMetadata method) validate_identifier() (in module emmet.core.mpid_ext) ValidationDataDict (class in emmet.core.vasp.validation_legacy) ValidationDoc (class in emmet.core.vasp.validation) (class in emmet.core.vasp.validation_legacy) Value (class in emmet.core.synthesis.operations) ValueEnum (class in emmet.core.types.enums) Values (class in emmet.core.synthesis.materials) VASP_ELECTRONIC_STRUCTURE (in module emmet.core.vasp.utils) VASP_INPUT_FILES (in module emmet.core.vasp.utils)

VASP_OUTPUT_FILES (in module emmet.core.vasp.utils) VASP_RAW_DATA_ORG (in module emmet.archival.vasp.raw) (in module emmet.core.vasp.utils) VASP_VOLUMETRIC_FILES (in module emmet.archival.vasp.volumetric) (in module emmet.core.vasp.utils) VaspObject (class in emmet.core.types.enums) VaspVolumetricArchive (class in emmet.archival.vasp.volumetric) vector_difference_matrix() (in module emmet.core.similarity) VibrationalEnergy (class in emmet.core.phonon) VibrationComposite (class in emmet.core.molecules.summary) VibrationDoc (class in emmet.core.molecules.vibration) VOIGT_INDICES (in module emmet.core.math) VoltagePairDoc (class in emmet.core.electrode) VolumetricArchive (class in emmet.archival.volumetric) VolumetricDataDoc (class in emmet.core.charge_density) VolumetricLabel (class in emmet.core.vasp.models)

W

wait_for_task_completion() (emmet.cli.task_manager.TaskManager method) walk_hierarchical_data() (in module emmet.archival.core)

walk_voltage_pairs() (in module emmet.core.types.pymatgen_types.electrode_adapter) WarningMessage (class in emmet.core.elasticity) WAVELENGTHS (in module emmet.core.xrd)

X

XASBuilder (class in emmet.builders.feff.xas) XASDoc (class in emmet.core.xas) XasEdge (class in emmet.core.types.enums) XASSearchData (class in emmet.core.summary) XasSpectrumID (class in emmet.core.mpid_ext)

XasType (class in emmet.core.types.enums) XASType (in module emmet.core.types.pymatgen_types.xas_adapter) XASTypeVar (in module emmet.core.types.pymatgen_types.xas_adapter) xc_override (emmet.core.vasp.calculation.CalculationInput property) XRDDoc (class in emmet.core.xrd)

Z

zpath() (in module emmet.archival.utils)