Index

A

a (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) affine_normalizer_coset_record() (in module httk.atomistic.data) AffineOperation (class in httk.atomistic) (class in httk.atomistic.symmetry) (class in httk.atomistic.symmetry.affine_operation) alpha (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) amount (httk.atomistic.storage.CompositionAmountRecord attribute) (httk.atomistic.storage.NormalizedCompositionAmountRecord attribute) (httk.atomistic.storage.records.CompositionAmountRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionAmountRecord attribute) amount_mapping (httk.atomistic.ChemicalComposition property) (httk.atomistic.Composition property) (httk.atomistic.composition.ChemicalComposition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) amounts (httk.atomistic.AnonymousFormula property) (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalComposition attribute) (httk.atomistic.ChemicalFormula property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.composition.ChemicalComposition attribute) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous.AnonymousFormula property) (httk.atomistic.models.formula.anonymous_string.AnonymousFormulaString property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormula property) (httk.atomistic.models.formula.AnonymousFormulaString property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormula property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula.ChemicalFormula property) (httk.atomistic.models.formula.formula_string.FormulaString property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.FormulaString property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) (httk.atomistic.storage.ChemicalCompositionRecord attribute) (httk.atomistic.storage.NormalizedCompositionRecord attribute) (httk.atomistic.storage.records.ChemicalCompositionRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionRecord attribute) amounts_precision (httk.atomistic.ChemicalComposition attribute) (httk.atomistic.composition.ChemicalComposition attribute) angles (httk.atomistic.Cell property) (httk.atomistic.CellParams property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.params.CellParams property) AnonymizedStructure (class in httk.atomistic.models.prototype.anonymized) anonymous_formula (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.ProtostructureAPI property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) anonymous_symbol() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) AnonymousFormula (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.anonymous) AnonymousFormulaString (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.anonymous_string) AnonymousFormulaView (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.anonymous_view) AnonymousStructure (class in httk.atomistic) (class in httk.atomistic.models.prototype) (class in httk.atomistic.models.prototype.anonymous) AnonymousStructureAPI (class in httk.atomistic.models.prototype) (class in httk.atomistic.models.prototype.api) AnonymousStructureBackend (class in httk.atomistic.models.prototype) (class in httk.atomistic.models.prototype.backend) AnonymousStructureLike (in module httk.atomistic) (in module httk.atomistic.models.prototype) (in module httk.atomistic.models.prototype.like)

AnonymousStructureView (class in httk.atomistic) (class in httk.atomistic.models.prototype.anonymous_view) AnonymousStructureViewBase (class in httk.atomistic.models.prototype) (class in httk.atomistic.models.prototype.view_base) apply() (httk.atomistic.AffineOperation method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) apply_wrapped() (httk.atomistic.AffineOperation method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) ASEAtoms (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.ase) (class in httk.atomistic.integrations.ase.models) ASEAtomsProtocol (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.ase) (class in httk.atomistic.integrations.ase.models) ASEAtomsView (class in httk.atomistic.integrations.ase.view) assemblies (httk.atomistic.ASUStructureView property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu_view.ASUStructureView property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) Assembly (class in httk.atomistic) (class in httk.atomistic.composition) AssemblyGroupRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) AssemblyRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) asu (httk.atomistic.ASUStructureView property) (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.LiftResult attribute) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu_view.ASUStructureView property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.SubgroupRepresentationResult attribute) (httk.atomistic.symmetry.lift.LiftResult attribute) (httk.atomistic.symmetry.standardization.ConventionalCellResult attribute) (httk.atomistic.symmetry.subgroups.SubgroupRepresentationResult attribute) asu_structure_from_cif() (in module httk.atomistic) (in module httk.atomistic.cif_structures) asu_structures_from_cif() (in module httk.atomistic) (in module httk.atomistic.cif_structures) AsuCell (class in httk.atomistic.io.cif.cif_parser) ASUStructure (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.asu) ASUStructureRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) ASUStructureView (class in httk.atomistic) (class in httk.atomistic.models.structure.asu_view) asymmetric_unit_structure_properties() (in module httk.atomistic.storage.stored_properties) atomic_number() (in module httk.atomistic) (in module httk.atomistic.elements) attach_structure_property_projections() (in module httk.atomistic.storage.stored_properties) attached (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord attribute) (httk.atomistic.storage.SpeciesRecord attribute) AUTOA (in module httk.atomistic.wavefunction)

B

b (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) backend_classes (httk.atomistic.models.cell.backend.CellBackend attribute) (httk.atomistic.models.cell.CellBackend attribute) (httk.atomistic.models.formula.backend.ChemicalFormulaBackend attribute) (httk.atomistic.models.formula.ChemicalFormulaBackend attribute) (httk.atomistic.models.moments.backend.SiteMomentsBackend attribute) (httk.atomistic.models.protostructure.backend.ProtostructureBackend attribute) (httk.atomistic.models.protostructure.ProtostructureBackend attribute) (httk.atomistic.models.prototype.AnonymousStructureBackend attribute) (httk.atomistic.models.prototype.backend.AnonymousStructureBackend attribute) (httk.atomistic.models.sites.backend.SitesBackend attribute) (httk.atomistic.models.sites.SitesBackend attribute) (httk.atomistic.models.species.backend.SpeciesBackend attribute) (httk.atomistic.models.species.SpeciesBackend attribute) (httk.atomistic.models.structure.backend.StructureBackend attribute) (httk.atomistic.models.structure.StructureBackend attribute) (httk.atomistic.models.trajectory.backend.TrajectoryBackend attribute) (httk.atomistic.models.trajectory.TrajectoryBackend attribute) backward_lift() (in module httk.atomistic) (in module httk.atomistic.symmetry.lift) basis (httk.atomistic.Cell property) (httk.atomistic.CellParams property) (httk.atomistic.io.cif.cif_parser.AsuCell attribute) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.params.CellParams property) (httk.atomistic.models.cell.plain.PlainCell property) (httk.atomistic.models.cell.PlainCell property) (httk.atomistic.models.cell.record.RecordCell property) (httk.atomistic.storage.CellRecord attribute) (httk.atomistic.storage.records.CellRecord attribute)

basis_precision (httk.atomistic.AnonymousStructure property) (httk.atomistic.AnonymousStructureView property) (httk.atomistic.io.cif.cif_parser.AsuCell attribute) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.Prototype property) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) basis_to_setting() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) basis_to_standard() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) beta (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) bns_label (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) bns_number (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) branches (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) build_parser() (in module httk.atomistic.cli) build_supercell() (in module httk.atomistic) (in module httk.atomistic.supercell)

C

c (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) canonical_asu() (in module httk.atomistic) (in module httk.atomistic.symmetry.canonical) canonical_dummy_assignment() (in module httk.atomistic.models.prototype) (in module httk.atomistic.models.prototype.anonymize) canonicalize() (in module httk.atomistic) (in module httk.atomistic.symmetry.lift) canonicalize_full() (in module httk.atomistic) (in module httk.atomistic.symmetry.paths) cartesian (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) cartesian_moments (httk.atomistic.CartesianSiteMoments property) (httk.atomistic.CollinearSiteMoments property) (httk.atomistic.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.api.SiteMomentsAPI property) (httk.atomistic.models.moments.cartesian.CartesianSiteMoments property) (httk.atomistic.models.moments.CartesianSiteMoments property) (httk.atomistic.models.moments.collinear.CollinearSiteMoments property) (httk.atomistic.models.moments.CollinearSiteMoments property) (httk.atomistic.models.moments.crystalaxis.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.CrystalAxisSiteMoments property) cartesian_precision() (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.UnitcellStructure method) cartesian_site_positions (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) cartesian_sites() (httk.atomistic.AnonymousStructure method) (httk.atomistic.AnonymousStructureView method) (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.prototype.anonymous.AnonymousStructure method) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView method) (httk.atomistic.models.prototype.AnonymousStructure method) (httk.atomistic.models.prototype.Prototype method) (httk.atomistic.models.prototype.prototype.Prototype method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView method) (httk.atomistic.models.structure.NumericUnitcellStructureView method) (httk.atomistic.models.structure.symops.SymopsStructure method) (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.NumericUnitcellStructureView method) (httk.atomistic.Prototype method) (httk.atomistic.SymopsStructure method) (httk.atomistic.UnitcellStructure method) CartesianSiteMoments (class in httk.atomistic) (class in httk.atomistic.models.moments) (class in httk.atomistic.models.moments.cartesian) CartesianSiteMomentsView (class in httk.atomistic) (class in httk.atomistic.models.moments) (class in httk.atomistic.models.moments.cartesian_view) Cell (class in httk.atomistic) (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.cell) cell (httk.atomistic.AnonymousStructure property) (httk.atomistic.ASEAtoms property) (httk.atomistic.CrystalAxisSiteMoments property) (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.integrations.ase.ASEAtoms property) (httk.atomistic.integrations.ase.models.ASEAtoms property) (httk.atomistic.integrations.ASEAtoms property) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.models.moments.crystalaxis.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.CrystalAxisSiteMoments property) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructure property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.plain.PlainStructure property) (httk.atomistic.models.structure.PlainStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.NiggliReducedStructureResult attribute) (httk.atomistic.NiggliReductionResult attribute) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.Prototype property) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.PymatgenStructure property) (httk.atomistic.reduction.NiggliReducedStructureResult attribute) (httk.atomistic.reduction.NiggliReductionResult attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.VASPStructure property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) cell_floats() (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame method) (httk.atomistic.integrations.vasp.io.OutcarFrame method) CellAPI (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.api) CellBackend (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.backend) CellLike (in module httk.atomistic) (in module httk.atomistic.models.cell) (in module httk.atomistic.models.cell.like) CellNumericView (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.numeric_view) CellParams (class in httk.atomistic) (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.params) CellParamsView (class in httk.atomistic) (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.params_view) CellRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) CellView (class in httk.atomistic) (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.view) CellViewBase (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.view_base) centering_translations (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) centring_type (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) charge (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructure property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.PymatgenStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.SpeciesConstituentRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) (httk.atomistic.VASPStructure property) charge_definitions() (in module httk.atomistic.entries.charge) charge_properties() (in module httk.atomistic.entries.charge) CHARGE_PROPERTY_KEYS (in module httk.atomistic.entries.charge) charges (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesRecord property) chemical_composition (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) chemical_formula_anonymous (httk.atomistic.Composition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) chemical_formula_descriptive (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property)

chemical_formula_hill (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) chemical_formula_reduced (httk.atomistic.Composition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) chemical_symbol (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesConstituentRecord attribute) chemical_symbols (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesRecord property) ChemicalComposition (class in httk.atomistic) (class in httk.atomistic.composition) ChemicalCompositionRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) ChemicalFormula (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.formula) ChemicalFormulaAPI (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.api) ChemicalFormulaBackend (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.backend) ChemicalFormulaLike (in module httk.atomistic) (in module httk.atomistic.models.formula.like) ChemicalFormulaView (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.formula_view) ChemicalFormulaViewBase (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.view_base) cif_exact_token() (in module httk.atomistic.io.cif.cif_parser) cif_setting() (in module httk.atomistic) (in module httk.atomistic.cif_structures) CIF_TAGS (in module httk.atomistic.io.cif.cif_tags) cifblock_to_asu() (in module httk.atomistic.io.cif.cif_parser) cifblock_to_mag_asu() (in module httk.atomistic.io.cif.mcif_parser) CifMeta (class in httk.atomistic.io.cif.cif_parser) CifTags (class in httk.atomistic.io.cif.cif_tags) close() (httk.atomistic.integrations.vasp.io.outcar.OutcarFile method) (httk.atomistic.integrations.vasp.io.OutcarFile method) (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs method) (httk.atomistic.integrations.vasp.io.VASPOutputs method) (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile method) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile method) (httk.atomistic.integrations.vasp.io.XdatcarFile method) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) closed (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile property) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) code (httk.atomistic.composition.CompositionDiagnostic attribute) (httk.atomistic.models.formula.CompositionDiagnostic attribute) (httk.atomistic.models.formula.diagnostics.CompositionDiagnostic attribute) coefficients() (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile method) (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) collinear_moments (httk.atomistic.CollinearSiteMoments property) (httk.atomistic.models.moments.collinear.CollinearSiteMoments property) (httk.atomistic.models.moments.CollinearSiteMoments property) CollinearSiteMoments (class in httk.atomistic) (class in httk.atomistic.models.moments) (class in httk.atomistic.models.moments.collinear) command() (in module httk.atomistic.cli) comment (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.VASPStructure property) common_subgroup_representation() (in module httk.atomistic.symmetry.paths) CommonSubgroupResult (class in httk.atomistic.symmetry.paths) COMPATIBLE_CRYSTAL_SYSTEMS (in module httk.atomistic.symmetry.lift) complete (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) (httk.atomistic.storage.NormalizedCompositionRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionRecord attribute) completed (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) completion_evidence (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) Composition (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.composition) composition (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) CompositionAmountRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) CompositionDiagnostic (class in httk.atomistic.composition) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.diagnostics) CompositionView (class in httk.atomistic) (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.composition_view) concentration (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesRecord property) concentration_precision (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesRecord property) conjugated_by() (httk.atomistic.AffineOperation method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) constituents (httk.atomistic.storage.records.SpeciesRecord attribute) (httk.atomistic.storage.SpeciesRecord attribute) contcar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) conventional (httk.atomistic.PrimitiveCellResult attribute) (httk.atomistic.symmetry.primitive.PrimitiveCellResult attribute) conventional_cell() (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.UnitcellStructure method) (in module httk.atomistic) (in module httk.atomistic.symmetry.standardization) ConventionalCellResult (class in httk.atomistic) (class in httk.atomistic.symmetry.standardization) coordinate() (httk.atomistic.symmetry.wyckoff.WyckoffBranch method) (httk.atomistic.symmetry.WyckoffBranch method) coordinate_float() (httk.atomistic.symmetry.wyckoff.WyckoffBranch method) (httk.atomistic.symmetry.WyckoffBranch method) coordinate_precision (httk.atomistic.AnonymousStructure property) (httk.atomistic.AnonymousStructureView property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.io.cif.cif_parser.AsuCell attribute) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.Prototype property) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) coordinates() (httk.atomistic.symmetry.wyckoff.WyckoffPosition method) (httk.atomistic.symmetry.WyckoffPosition method) (httk.atomistic.WyckoffPosition method) counts (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) crystal_system (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) crystalaxis_moments (httk.atomistic.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.crystalaxis.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.CrystalAxisSiteMoments property) CrystalAxisSiteMoments (class in httk.atomistic) (class in httk.atomistic.models.moments) (class in httk.atomistic.models.moments.crystalaxis) CrystalAxisSiteMomentsView (class in httk.atomistic) (class in httk.atomistic.models.moments) (class in httk.atomistic.models.moments.crystalaxis_view) cubic_supercell() (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.UnitcellStructure method) (in module httk.atomistic) (in module httk.atomistic.supercell) cubicity_score (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute)

D

DatastreamStructure (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.datastream) DecorationInput (in module httk.atomistic.models.species.species) DEFAULT_TOLERANCE (in module httk.atomistic) (in module httk.atomistic.symmetry.recognition) definition_id (httk.atomistic.entries.structures.StructureEntry attribute) (httk.atomistic.entries.trajectories.TrajectoryEntry attribute) (httk.atomistic.StructureEntry attribute) (httk.atomistic.TrajectoryEntry attribute) derive_structure_features() (in module httk.atomistic.composition) determinant() (httk.atomistic.AffineOperation method) (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) diagnostics (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property)

dimension_types (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) domain_sites (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) domain_species_at_sites (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) double_precision (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) dummy_species() (in module httk.atomistic.models.prototype) (in module httk.atomistic.models.prototype.anonymize)

E

eigenvalues (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) elastic_moduli (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) ElasticModuliBlock (class in httk.atomistic.integrations.vasp.io) (class in httk.atomistic.integrations.vasp.io.outcar) element (httk.atomistic.storage.CompositionAmountRecord attribute) (httk.atomistic.storage.NormalizedCompositionAmountRecord attribute) (httk.atomistic.storage.records.CompositionAmountRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionAmountRecord attribute) elements (httk.atomistic.ChemicalComposition property) (httk.atomistic.Composition property) (httk.atomistic.composition.ChemicalComposition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) elements_ratios (httk.atomistic.Composition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) encut (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) end (httk.atomistic.StructurePath attribute) (httk.atomistic.symmetry.paths.StructurePath attribute) energy_sigma0 (httk.atomistic.integrations.vasp.io.outcar.FinalEnergies attribute) (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) energy_without_entropy (httk.atomistic.integrations.vasp.io.outcar.FinalEnergies attribute) (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) entry_type_definition() (httk.atomistic.entries.structures.StructureEntry class method) (httk.atomistic.entries.trajectories.TrajectoryEntry class method) (httk.atomistic.StructureEntry class method) (httk.atomistic.TrajectoryEntry class method)

entry_type_definition_id (httk.atomistic.models.structure.optimade.OptimadeStructure attribute) (httk.atomistic.models.structure.OptimadeStructure attribute) (httk.atomistic.OptimadeStructure attribute) entry_types() (httk.atomistic.entries.structures.StructureEntryProvider method) (httk.atomistic.entries.trajectories.TrajectoryEntryProvider method) (httk.atomistic.StructureEntryProvider method) (httk.atomistic.TrajectoryEntryProvider method) equivalent_atoms (httk.atomistic.io.cif.cif_parser.AsuCell attribute) esd (httk.atomistic.io.cif.cif_parser.CifMeta attribute) exact (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.CompositionView property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) (httk.atomistic.models.sites.numeric.NumericSites property) (httk.atomistic.models.sites.NumericSites property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureView property) ExactInput (in module httk.atomistic.models.species.species) expand_site_moments() (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) expand_sites() (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) expand_species_at_sites() (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) extract_fourier() (in module httk.atomistic.io.cif.mcif_parser) extract_fourier_coeffs() (in module httk.atomistic.io.cif.mcif_parser) extract_parent_q_basis() (in module httk.atomistic.io.cif.mcif_parser)

F

final (httk.atomistic.integrations.vasp.io.outcar.FinalEnergies attribute) final_energies (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) FinalEnergies (class in httk.atomistic.integrations.vasp.io.outcar) first (httk.atomistic.ObservableSummaryRecord attribute) (httk.atomistic.storage.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.ObservableSummaryRecord attribute) (httk.atomistic.symmetry.paths.CommonSubgroupResult attribute) forces (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) forces_floats() (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame method) (httk.atomistic.integrations.vasp.io.OutcarFrame method) FORMAT (in module httk.atomistic.io.optimade_jsonl) formula (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.ProtostructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) FormulaString (class in httk.atomistic.models.formula) (class in httk.atomistic.models.formula.formula_string) frac_coords (httk.atomistic.integrations.pymatgen.models.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.pymatgen.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.PymatgenStructureProtocol attribute) (httk.atomistic.PymatgenStructureProtocol attribute) fractional_site_positions (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) frame() (httk.atomistic.integrations.vasp.io.outcar.OutcarFile method) (httk.atomistic.integrations.vasp.io.OutcarFile method) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory method) (httk.atomistic.integrations.vasp.VASPTrajectory method) (httk.atomistic.integrations.VASPTrajectory method) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.atomistic.JsonlTrajectory method) (httk.atomistic.models.trajectory.api.TrajectoryAPI method) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory method) (httk.atomistic.models.trajectory.JsonlTrajectory method) (httk.atomistic.models.trajectory.plain.PlainTrajectory method) (httk.atomistic.models.trajectory.PlainTrajectory method) (httk.atomistic.models.trajectory.record.RecordTrajectory method) (httk.atomistic.models.trajectory.Trajectory method) (httk.atomistic.models.trajectory.trajectory.Trajectory method) (httk.atomistic.models.trajectory.TrajectoryAPI method) (httk.atomistic.models.trajectory.TrajectoryView method) (httk.atomistic.models.trajectory.view.TrajectoryView method) (httk.atomistic.PlainTrajectory method) (httk.atomistic.Trajectory method) (httk.atomistic.TrajectoryView method) (httk.atomistic.VASPTrajectory method) frames (httk.atomistic.StructurePath attribute) (httk.atomistic.symmetry.paths.StructurePath attribute) frames() (httk.atomistic.integrations.vasp.io.outcar.OutcarFile method) (httk.atomistic.integrations.vasp.io.OutcarFile method) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile method) (httk.atomistic.integrations.vasp.io.XdatcarFile method) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory method) (httk.atomistic.integrations.vasp.VASPTrajectory method) (httk.atomistic.integrations.VASPTrajectory method) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.atomistic.JsonlTrajectory method) (httk.atomistic.models.trajectory.api.TrajectoryAPI method) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory method) (httk.atomistic.models.trajectory.JsonlTrajectory method) (httk.atomistic.models.trajectory.plain.PlainTrajectory method) (httk.atomistic.models.trajectory.PlainTrajectory method) (httk.atomistic.models.trajectory.record.RecordTrajectory method) (httk.atomistic.models.trajectory.Trajectory method) (httk.atomistic.models.trajectory.trajectory.Trajectory method) (httk.atomistic.models.trajectory.TrajectoryAPI method) (httk.atomistic.models.trajectory.TrajectoryView method) (httk.atomistic.models.trajectory.view.TrajectoryView method) (httk.atomistic.PlainTrajectory method) (httk.atomistic.Trajectory method) (httk.atomistic.TrajectoryView method) (httk.atomistic.VASPTrajectory method)

free (httk.atomistic.symmetry.wyckoff.WyckoffBranch property) (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffBranch property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) free_count (httk.atomistic.models.structure.asu.WyckoffSite property) (httk.atomistic.models.structure.WyckoffSite property) (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) (httk.atomistic.WyckoffSite property) free_energy (httk.atomistic.integrations.vasp.io.outcar.FinalEnergies attribute) (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) free_parameters (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) free_params (httk.atomistic.models.structure.asu.WyckoffSite attribute) (httk.atomistic.models.structure.WyckoffSite attribute) (httk.atomistic.WyckoffSite attribute) from_hall_entry() (httk.atomistic.SettingTransform class method) (httk.atomistic.Spacegroup class method) (httk.atomistic.symmetry.setting_transform.SettingTransform class method) (httk.atomistic.symmetry.SettingTransform class method) (httk.atomistic.symmetry.Spacegroup class method) (httk.atomistic.symmetry.spacegroup.Spacegroup class method) from_hm_entry() (httk.atomistic.Spacegroup class method) (httk.atomistic.symmetry.Spacegroup class method) (httk.atomistic.symmetry.spacegroup.Spacegroup class method) from_object() (httk.atomistic.models.species.Species class method) (httk.atomistic.models.species.species.Species class method) (httk.atomistic.Species class method) from_record() (httk.atomistic.AffineOperation class method) (httk.atomistic.symmetry.affine_operation.AffineOperation class method) (httk.atomistic.symmetry.AffineOperation class method) (httk.atomistic.symmetry.wyckoff.WyckoffPosition class method) (httk.atomistic.symmetry.WyckoffPosition class method) (httk.atomistic.WyckoffPosition class method) from_setting() (httk.atomistic.Spacegroup class method) (httk.atomistic.symmetry.Spacegroup class method) (httk.atomistic.symmetry.spacegroup.Spacegroup class method) fundamental_domain_structure_properties() (in module httk.atomistic.storage.stored_properties) FundamentalDomainStructure (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.asu) FundamentalDomainStructureRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records)

G

gamma (httk.atomistic.CellParamsView property) (httk.atomistic.models.cell.CellParamsView property) (httk.atomistic.models.cell.params_view.CellParamsView property) gamma_half (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) get_atomic_numbers() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.models.ASEAtomsProtocol method) (httk.atomistic.integrations.ASEAtomsProtocol method) get_cell() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.models.ASEAtomsProtocol method) (httk.atomistic.integrations.ASEAtomsProtocol method) get_pbc() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.models.ASEAtomsProtocol method) (httk.atomistic.integrations.ASEAtomsProtocol method)

get_scaled_positions() (httk.atomistic.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.ASEAtomsProtocol method) (httk.atomistic.integrations.ase.models.ASEAtomsProtocol method) (httk.atomistic.integrations.ASEAtomsProtocol method) group_probabilities (httk.atomistic.Assembly attribute) (httk.atomistic.composition.Assembly attribute) (httk.atomistic.storage.AssemblyRecord attribute) (httk.atomistic.storage.records.AssemblyRecord attribute) group_probabilities_precision (httk.atomistic.Assembly attribute) (httk.atomistic.composition.Assembly attribute) (httk.atomistic.storage.AssemblyRecord attribute) (httk.atomistic.storage.records.AssemblyRecord attribute) groups (httk.atomistic.storage.AssemblyRecord attribute) (httk.atomistic.storage.records.AssemblyRecord attribute) gvectors() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method)

H

hall_entry (httk.atomistic.SettingTransform property) (httk.atomistic.Spacegroup property) (httk.atomistic.storage.records.SettingTransformRecord attribute) (httk.atomistic.storage.SettingTransformRecord attribute) (httk.atomistic.symmetry.setting_transform.SettingTransform property) (httk.atomistic.symmetry.SettingTransform property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) hall_symbol (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) Handler (in module httk.atomistic.cli) header (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) heading (httk.atomistic.integrations.vasp.io.ElasticModuliBlock attribute) (httk.atomistic.integrations.vasp.io.outcar.ElasticModuliBlock attribute) hermann_mauguin (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) hermann_mauguin_full (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) highest_symmetry() (in module httk.atomistic) (in module httk.atomistic.symmetry.lift) httk.atomistic module httk.atomistic.cif_structures module httk.atomistic.cli module httk.atomistic.composition module httk.atomistic.data module httk.atomistic.elements module httk.atomistic.entries module httk.atomistic.entries.charge module httk.atomistic.entries.definitions module httk.atomistic.entries.moments module httk.atomistic.entries.precision module httk.atomistic.entries.prototypes module httk.atomistic.entries.structures module httk.atomistic.entries.symmetry module httk.atomistic.entries.trajectories module httk.atomistic.integrations module httk.atomistic.integrations.ase module httk.atomistic.integrations.ase.models module httk.atomistic.integrations.ase.view module httk.atomistic.integrations.pymatgen module httk.atomistic.integrations.pymatgen.models module httk.atomistic.integrations.pymatgen.view module httk.atomistic.integrations.vasp module httk.atomistic.integrations.vasp.io module httk.atomistic.integrations.vasp.io.oszicar module httk.atomistic.integrations.vasp.io.outcar module httk.atomistic.integrations.vasp.io.outputs module httk.atomistic.integrations.vasp.io.poscar_reader module httk.atomistic.integrations.vasp.io.poscar_writer module httk.atomistic.integrations.vasp.io.potcar module httk.atomistic.integrations.vasp.io.volumetric module httk.atomistic.integrations.vasp.io.wavecar module httk.atomistic.integrations.vasp.io.xdatcar module httk.atomistic.integrations.vasp.structure module httk.atomistic.integrations.vasp.trajectory module httk.atomistic.io module httk.atomistic.io.cif module httk.atomistic.io.cif.cif_parser module httk.atomistic.io.cif.cif_reader module httk.atomistic.io.cif.cif_tags module httk.atomistic.io.cif.cif_writer module httk.atomistic.io.cif.mcif_parser module httk.atomistic.io.optimade_jsonl module httk.atomistic.mcif_structures module httk.atomistic.models module httk.atomistic.models.cell module httk.atomistic.models.cell.api module httk.atomistic.models.cell.backend module httk.atomistic.models.cell.cell module httk.atomistic.models.cell.like module httk.atomistic.models.cell.numeric module httk.atomistic.models.cell.numeric_view module httk.atomistic.models.cell.params module httk.atomistic.models.cell.params_view module httk.atomistic.models.cell.plain module httk.atomistic.models.cell.plain_view module httk.atomistic.models.cell.record module httk.atomistic.models.cell.view module httk.atomistic.models.cell.view_base module httk.atomistic.models.formula module httk.atomistic.models.formula.anonymous module httk.atomistic.models.formula.anonymous_string module httk.atomistic.models.formula.anonymous_view module httk.atomistic.models.formula.api module httk.atomistic.models.formula.backend module httk.atomistic.models.formula.composition module httk.atomistic.models.formula.composition_view module httk.atomistic.models.formula.diagnostics module httk.atomistic.models.formula.formula module httk.atomistic.models.formula.formula_string module httk.atomistic.models.formula.formula_view module httk.atomistic.models.formula.like module httk.atomistic.models.formula.notation module httk.atomistic.models.formula.plain module httk.atomistic.models.formula.prototype module httk.atomistic.models.formula.record module httk.atomistic.models.formula.structure module httk.atomistic.models.formula.view_base module httk.atomistic.models.moments module httk.atomistic.models.moments.api module httk.atomistic.models.moments.backend module httk.atomistic.models.moments.cartesian module httk.atomistic.models.moments.cartesian_view module httk.atomistic.models.moments.collinear module httk.atomistic.models.moments.crystalaxis module

httk.atomistic.models.moments.crystalaxis_view module httk.atomistic.models.moments.like module httk.atomistic.models.moments.view_base module httk.atomistic.models.protostructure module httk.atomistic.models.protostructure.api module httk.atomistic.models.protostructure.backend module httk.atomistic.models.protostructure.like module httk.atomistic.models.protostructure.occupation module httk.atomistic.models.protostructure.protostructure module httk.atomistic.models.protostructure.recognized module httk.atomistic.models.protostructure.view module httk.atomistic.models.protostructure.view_base module httk.atomistic.models.prototype module httk.atomistic.models.prototype.anonymize module httk.atomistic.models.prototype.anonymized module httk.atomistic.models.prototype.anonymous module httk.atomistic.models.prototype.anonymous_view module httk.atomistic.models.prototype.api module httk.atomistic.models.prototype.backend module httk.atomistic.models.prototype.like module httk.atomistic.models.prototype.prototype module httk.atomistic.models.prototype.prototype_view module httk.atomistic.models.prototype.view_base module httk.atomistic.models.sites module httk.atomistic.models.sites.api module httk.atomistic.models.sites.backend module httk.atomistic.models.sites.like module httk.atomistic.models.sites.numeric module httk.atomistic.models.sites.numeric_view module httk.atomistic.models.sites.plain module httk.atomistic.models.sites.plain_view module httk.atomistic.models.sites.record module httk.atomistic.models.sites.sites module httk.atomistic.models.sites.view module httk.atomistic.models.sites.view_base module httk.atomistic.models.species module httk.atomistic.models.species.api module httk.atomistic.models.species.backend module httk.atomistic.models.species.like module httk.atomistic.models.species.plain module httk.atomistic.models.species.plain_view module httk.atomistic.models.species.record module httk.atomistic.models.species.species module httk.atomistic.models.species.view module httk.atomistic.models.species.view_base module httk.atomistic.models.structure module httk.atomistic.models.structure.api module httk.atomistic.models.structure.asu module httk.atomistic.models.structure.asu_view module httk.atomistic.models.structure.backend module httk.atomistic.models.structure.comparison module httk.atomistic.models.structure.datastream module httk.atomistic.models.structure.like module httk.atomistic.models.structure.modulated module httk.atomistic.models.structure.numeric module httk.atomistic.models.structure.numeric_view module httk.atomistic.models.structure.optimade module httk.atomistic.models.structure.plain module httk.atomistic.models.structure.plain_view module httk.atomistic.models.structure.record module httk.atomistic.models.structure.semantics module httk.atomistic.models.structure.symops module httk.atomistic.models.structure.unitcell module httk.atomistic.models.structure.unitcell_view module httk.atomistic.models.structure.view module httk.atomistic.models.trajectory module httk.atomistic.models.trajectory.api module httk.atomistic.models.trajectory.backend module httk.atomistic.models.trajectory.jsonl module httk.atomistic.models.trajectory.like module httk.atomistic.models.trajectory.plain module httk.atomistic.models.trajectory.record module httk.atomistic.models.trajectory.trajectory module httk.atomistic.models.trajectory.view module httk.atomistic.reduction module httk.atomistic.storage module httk.atomistic.storage.records module httk.atomistic.storage.stored_properties module httk.atomistic.supercell module httk.atomistic.symmetry module httk.atomistic.symmetry.affine_operation module httk.atomistic.symmetry.canonical module httk.atomistic.symmetry.lift module httk.atomistic.symmetry.paths module httk.atomistic.symmetry.primitive module httk.atomistic.symmetry.recognition module httk.atomistic.symmetry.setting_transform module httk.atomistic.symmetry.spacegroup module httk.atomistic.symmetry.standardization module httk.atomistic.symmetry.subgroups module httk.atomistic.symmetry.symop_key module httk.atomistic.symmetry.wyckoff module httk.atomistic.symmetry.xyz module httk.atomistic.wavefunction module httk.registry.cli.atomistic module httk.registry.entries.atomistic module httk.registry.io.atomistic module httk.registry.schemas.atomistic module

I

id (httk.atomistic.ASUStructureRecord property) (httk.atomistic.FundamentalDomainStructureRecord property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.ProtostructureRecord property) (httk.atomistic.PrototypeRecord property) (httk.atomistic.storage.ASUStructureRecord property) (httk.atomistic.storage.FundamentalDomainStructureRecord property) (httk.atomistic.storage.ProtostructureRecord property) (httk.atomistic.storage.PrototypeRecord property) (httk.atomistic.storage.records.ASUStructureRecord property) (httk.atomistic.storage.records.FundamentalDomainStructureRecord property) (httk.atomistic.storage.records.ProtostructureRecord property) (httk.atomistic.storage.records.PrototypeRecord property) (httk.atomistic.storage.records.TrajectoryRecord property) (httk.atomistic.storage.records.UnitcellStructureRecord property) (httk.atomistic.storage.TrajectoryRecord property) (httk.atomistic.storage.UnitcellStructureRecord property) (httk.atomistic.TrajectoryRecord property) (httk.atomistic.UnitcellStructureRecord property) identify_wyckoff() (httk.atomistic.Spacegroup method) (httk.atomistic.symmetry.Spacegroup method) (httk.atomistic.symmetry.spacegroup.Spacegroup method) identity() (httk.atomistic.AffineOperation class method) (httk.atomistic.SettingTransform class method) (httk.atomistic.symmetry.affine_operation.AffineOperation class method) (httk.atomistic.symmetry.AffineOperation class method) (httk.atomistic.symmetry.setting_transform.SettingTransform class method) (httk.atomistic.symmetry.SettingTransform class method) immutable_id (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) index (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) initialize_semantics() (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.semantics)

interpolate_structures() (in module httk.atomistic) (in module httk.atomistic.symmetry.paths) inverse() (httk.atomistic.AffineOperation method) (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) ions_per_type (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) is_anonymous (httk.atomistic.AnonymousFormula property) (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.models.formula.anonymous.AnonymousFormula property) (httk.atomistic.models.formula.anonymous_string.AnonymousFormulaString property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormula property) (httk.atomistic.models.formula.AnonymousFormulaString property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) is_canonical (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) is_dummy_species() (in module httk.atomistic.models.prototype) (in module httk.atomistic.models.prototype.anonymize) is_gamma (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) is_identity() (httk.atomistic.AffineOperation method) (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) is_niggli_reduced() (in module httk.atomistic) (in module httk.atomistic.reduction) is_ordered (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.SpeciesAPI property) is_sequence() (in module httk.atomistic.io.cif.cif_writer) is_single_element (httk.atomistic.models.species.Species property) (httk.atomistic.models.species.species.Species property) (httk.atomistic.Species property) is_standard_setting (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) isomorphic_subgroup_record() (in module httk.atomistic.data) issues (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile property) it_number (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property)

J

JsonlTrajectory (class in httk.atomistic) (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.jsonl)

K

k_subtype (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) kgrid_size (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) kind (httk.atomistic.AnonymousStructure attribute) (httk.atomistic.CartesianSiteMoments attribute) (httk.atomistic.CollinearSiteMoments attribute) (httk.atomistic.CrystalAxisSiteMoments attribute) (httk.atomistic.DatastreamStructure attribute) (httk.atomistic.FundamentalDomainStructure attribute) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure attribute) (httk.atomistic.integrations.pymatgen.PymatgenStructure attribute) (httk.atomistic.integrations.PymatgenStructure attribute) (httk.atomistic.integrations.vasp.structure.VASPStructure attribute) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory attribute) (httk.atomistic.integrations.vasp.VASPStructure attribute) (httk.atomistic.integrations.vasp.VASPTrajectory attribute) (httk.atomistic.integrations.VASPStructure attribute) (httk.atomistic.integrations.VASPTrajectory attribute) (httk.atomistic.JsonlTrajectory attribute) (httk.atomistic.models.formula.prototype.PrototypeComposition attribute) (httk.atomistic.models.moments.cartesian.CartesianSiteMoments attribute) (httk.atomistic.models.moments.CartesianSiteMoments attribute) (httk.atomistic.models.moments.collinear.CollinearSiteMoments attribute) (httk.atomistic.models.moments.CollinearSiteMoments attribute) (httk.atomistic.models.moments.crystalaxis.CrystalAxisSiteMoments attribute) (httk.atomistic.models.moments.CrystalAxisSiteMoments attribute) (httk.atomistic.models.protostructure.Protostructure attribute) (httk.atomistic.models.protostructure.protostructure.Protostructure attribute) (httk.atomistic.models.protostructure.recognized.RecognizedProtostructure attribute) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure attribute) (httk.atomistic.models.prototype.anonymous.AnonymousStructure attribute) (httk.atomistic.models.prototype.AnonymousStructure attribute) (httk.atomistic.models.prototype.Prototype attribute) (httk.atomistic.models.prototype.prototype.Prototype attribute) (httk.atomistic.models.structure.asu.FundamentalDomainStructure attribute) (httk.atomistic.models.structure.datastream.DatastreamStructure attribute) (httk.atomistic.models.structure.DatastreamStructure attribute) (httk.atomistic.models.structure.FundamentalDomainStructure attribute) (httk.atomistic.models.structure.modulated.ModulatedStructure attribute) (httk.atomistic.models.structure.optimade.OptimadeStructure attribute) (httk.atomistic.models.structure.OptimadeStructure attribute) (httk.atomistic.models.structure.symops.SymopsStructure attribute) (httk.atomistic.models.structure.unitcell.UnitcellStructure attribute) (httk.atomistic.models.structure.UnitcellStructure attribute) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory attribute) (httk.atomistic.models.trajectory.JsonlTrajectory attribute) (httk.atomistic.models.trajectory.plain.PlainTrajectory attribute) (httk.atomistic.models.trajectory.PlainTrajectory attribute) (httk.atomistic.models.trajectory.Trajectory attribute) (httk.atomistic.models.trajectory.trajectory.Trajectory attribute) (httk.atomistic.ModulatedStructure attribute) (httk.atomistic.OptimadeStructure attribute) (httk.atomistic.PlainTrajectory attribute) (httk.atomistic.Protostructure attribute) (httk.atomistic.Prototype attribute) (httk.atomistic.PymatgenStructure attribute) (httk.atomistic.SymopsStructure attribute) (httk.atomistic.Trajectory attribute) (httk.atomistic.UnitcellStructure attribute) (httk.atomistic.VASPStructure attribute) (httk.atomistic.VASPTrajectory attribute)

kpoints (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property)

L

label (httk.atomistic.ProtostructureRecord property) (httk.atomistic.storage.ProtostructureRecord property) (httk.atomistic.storage.records.ProtostructureRecord property) (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesConstituentRecord attribute) labels (httk.atomistic.io.cif.cif_parser.AsuCell attribute) (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesRecord property) last (httk.atomistic.ObservableSummaryRecord attribute) (httk.atomistic.storage.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.ObservableSummaryRecord attribute) last_frame (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) last_modified (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property)

lattice (httk.atomistic.integrations.pymatgen.models.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.pymatgen.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.PymatgenStructureProtocol attribute) (httk.atomistic.PymatgenStructureProtocol attribute) lattice_cosets() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) lattice_vectors (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) lengths (httk.atomistic.Cell property) (httk.atomistic.CellParams property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.params.CellParams property) letter (httk.atomistic.symmetry.subgroups.WyckoffSplitPiece attribute) (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) lift_candidates() (in module httk.atomistic) (in module httk.atomistic.symmetry.lift) LiftResult (class in httk.atomistic) (class in httk.atomistic.symmetry.lift) list_representations() (in module httk.atomistic) (in module httk.atomistic.symmetry.paths) listed_site_moments (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) listed_sites (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) listed_species_at_sites (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) load_httk_definitions() (in module httk.atomistic.entries) (in module httk.atomistic.entries.definitions) logger (in module httk.atomistic.io.cif.cif_reader)

M

mag_asus_from_mcif_file() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.mcif_parser) magnetic_cartesian_moment (httk.atomistic.io.cif.cif_tags.CifTags attribute) magnetic_fourier_coeff (httk.atomistic.io.cif.cif_tags.CifTags attribute) magnetic_fourier_label (httk.atomistic.io.cif.cif_tags.CifTags attribute) magnetic_q (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.ModulatedStructure property) magnetic_ssg_name (httk.atomistic.io.cif.cif_tags.CifTags attribute) magnetization (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) mass (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesRecord property) matched_settings (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.StructureSymmetry attribute) matrix (httk.atomistic.AffineOperation property) (httk.atomistic.SettingTransform property) (httk.atomistic.storage.records.SettingTransformRecord attribute) (httk.atomistic.storage.SettingTransformRecord attribute) (httk.atomistic.symmetry.affine_operation.AffineOperation property) (httk.atomistic.symmetry.AffineOperation property) (httk.atomistic.symmetry.setting_transform.SettingTransform property) (httk.atomistic.symmetry.SettingTransform property) maximal_subgroups() (in module httk.atomistic) (in module httk.atomistic.symmetry.subgroups) maximum (httk.atomistic.ObservableSummaryRecord attribute) (httk.atomistic.storage.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.ObservableSummaryRecord attribute) message (httk.atomistic.composition.CompositionDiagnostic attribute) (httk.atomistic.models.formula.CompositionDiagnostic attribute) (httk.atomistic.models.formula.diagnostics.CompositionDiagnostic attribute) metric() (httk.atomistic.Cell method) (httk.atomistic.models.cell.api.CellAPI method) (httk.atomistic.models.cell.Cell method) (httk.atomistic.models.cell.cell.Cell method) (httk.atomistic.models.cell.CellAPI method) (httk.atomistic.models.cell.numeric.NumericCell method) (httk.atomistic.models.cell.NumericCell method) minimal_supergroups() (in module httk.atomistic) (in module httk.atomistic.symmetry.subgroups) minimum (httk.atomistic.ObservableSummaryRecord attribute) (httk.atomistic.storage.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.ObservableSummaryRecord attribute) mod_dim (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.ModulatedStructure property) mode (httk.atomistic.ChemicalComposition attribute) (httk.atomistic.composition.ChemicalComposition attribute) (httk.atomistic.storage.ChemicalCompositionRecord attribute) (httk.atomistic.storage.records.ChemicalCompositionRecord attribute) ModulatedStructure (class in httk.atomistic) (class in httk.atomistic.models.structure.modulated) module httk.atomistic httk.atomistic.cif_structures httk.atomistic.cli httk.atomistic.composition httk.atomistic.data httk.atomistic.elements httk.atomistic.entries httk.atomistic.entries.charge httk.atomistic.entries.definitions httk.atomistic.entries.moments httk.atomistic.entries.precision httk.atomistic.entries.prototypes httk.atomistic.entries.structures httk.atomistic.entries.symmetry httk.atomistic.entries.trajectories httk.atomistic.integrations httk.atomistic.integrations.ase httk.atomistic.integrations.ase.models httk.atomistic.integrations.ase.view httk.atomistic.integrations.pymatgen httk.atomistic.integrations.pymatgen.models httk.atomistic.integrations.pymatgen.view httk.atomistic.integrations.vasp httk.atomistic.integrations.vasp.io httk.atomistic.integrations.vasp.io.oszicar httk.atomistic.integrations.vasp.io.outcar httk.atomistic.integrations.vasp.io.outputs httk.atomistic.integrations.vasp.io.poscar_reader httk.atomistic.integrations.vasp.io.poscar_writer httk.atomistic.integrations.vasp.io.potcar httk.atomistic.integrations.vasp.io.volumetric httk.atomistic.integrations.vasp.io.wavecar httk.atomistic.integrations.vasp.io.xdatcar httk.atomistic.integrations.vasp.structure httk.atomistic.integrations.vasp.trajectory httk.atomistic.io httk.atomistic.io.cif httk.atomistic.io.cif.cif_parser httk.atomistic.io.cif.cif_reader httk.atomistic.io.cif.cif_tags httk.atomistic.io.cif.cif_writer httk.atomistic.io.cif.mcif_parser httk.atomistic.io.optimade_jsonl httk.atomistic.mcif_structures httk.atomistic.models httk.atomistic.models.cell httk.atomistic.models.cell.api httk.atomistic.models.cell.backend httk.atomistic.models.cell.cell httk.atomistic.models.cell.like httk.atomistic.models.cell.numeric httk.atomistic.models.cell.numeric_view httk.atomistic.models.cell.params httk.atomistic.models.cell.params_view httk.atomistic.models.cell.plain httk.atomistic.models.cell.plain_view httk.atomistic.models.cell.record httk.atomistic.models.cell.view httk.atomistic.models.cell.view_base httk.atomistic.models.formula httk.atomistic.models.formula.anonymous httk.atomistic.models.formula.anonymous_string httk.atomistic.models.formula.anonymous_view httk.atomistic.models.formula.api httk.atomistic.models.formula.backend httk.atomistic.models.formula.composition httk.atomistic.models.formula.composition_view httk.atomistic.models.formula.diagnostics httk.atomistic.models.formula.formula httk.atomistic.models.formula.formula_string httk.atomistic.models.formula.formula_view httk.atomistic.models.formula.like httk.atomistic.models.formula.notation httk.atomistic.models.formula.plain httk.atomistic.models.formula.prototype httk.atomistic.models.formula.record httk.atomistic.models.formula.structure httk.atomistic.models.formula.view_base httk.atomistic.models.moments httk.atomistic.models.moments.api httk.atomistic.models.moments.backend httk.atomistic.models.moments.cartesian httk.atomistic.models.moments.cartesian_view httk.atomistic.models.moments.collinear httk.atomistic.models.moments.crystalaxis httk.atomistic.models.moments.crystalaxis_view httk.atomistic.models.moments.like httk.atomistic.models.moments.view_base httk.atomistic.models.protostructure httk.atomistic.models.protostructure.api httk.atomistic.models.protostructure.backend httk.atomistic.models.protostructure.like httk.atomistic.models.protostructure.occupation httk.atomistic.models.protostructure.protostructure httk.atomistic.models.protostructure.recognized httk.atomistic.models.protostructure.view httk.atomistic.models.protostructure.view_base httk.atomistic.models.prototype httk.atomistic.models.prototype.anonymize httk.atomistic.models.prototype.anonymized httk.atomistic.models.prototype.anonymous httk.atomistic.models.prototype.anonymous_view httk.atomistic.models.prototype.api httk.atomistic.models.prototype.backend httk.atomistic.models.prototype.like httk.atomistic.models.prototype.prototype httk.atomistic.models.prototype.prototype_view httk.atomistic.models.prototype.view_base httk.atomistic.models.sites httk.atomistic.models.sites.api httk.atomistic.models.sites.backend httk.atomistic.models.sites.like httk.atomistic.models.sites.numeric httk.atomistic.models.sites.numeric_view httk.atomistic.models.sites.plain httk.atomistic.models.sites.plain_view httk.atomistic.models.sites.record httk.atomistic.models.sites.sites httk.atomistic.models.sites.view httk.atomistic.models.sites.view_base httk.atomistic.models.species httk.atomistic.models.species.api httk.atomistic.models.species.backend httk.atomistic.models.species.like httk.atomistic.models.species.plain httk.atomistic.models.species.plain_view httk.atomistic.models.species.record httk.atomistic.models.species.species httk.atomistic.models.species.view httk.atomistic.models.species.view_base httk.atomistic.models.structure httk.atomistic.models.structure.api httk.atomistic.models.structure.asu httk.atomistic.models.structure.asu_view httk.atomistic.models.structure.backend httk.atomistic.models.structure.comparison httk.atomistic.models.structure.datastream httk.atomistic.models.structure.like httk.atomistic.models.structure.modulated httk.atomistic.models.structure.numeric httk.atomistic.models.structure.numeric_view httk.atomistic.models.structure.optimade httk.atomistic.models.structure.plain httk.atomistic.models.structure.plain_view httk.atomistic.models.structure.record httk.atomistic.models.structure.semantics httk.atomistic.models.structure.symops httk.atomistic.models.structure.unitcell httk.atomistic.models.structure.unitcell_view httk.atomistic.models.structure.view httk.atomistic.models.trajectory httk.atomistic.models.trajectory.api httk.atomistic.models.trajectory.backend httk.atomistic.models.trajectory.jsonl httk.atomistic.models.trajectory.like httk.atomistic.models.trajectory.plain httk.atomistic.models.trajectory.record httk.atomistic.models.trajectory.trajectory httk.atomistic.models.trajectory.view httk.atomistic.reduction httk.atomistic.storage httk.atomistic.storage.records httk.atomistic.storage.stored_properties httk.atomistic.supercell httk.atomistic.symmetry httk.atomistic.symmetry.affine_operation httk.atomistic.symmetry.canonical httk.atomistic.symmetry.lift httk.atomistic.symmetry.paths httk.atomistic.symmetry.primitive httk.atomistic.symmetry.recognition httk.atomistic.symmetry.setting_transform httk.atomistic.symmetry.spacegroup httk.atomistic.symmetry.standardization httk.atomistic.symmetry.subgroups httk.atomistic.symmetry.symop_key httk.atomistic.symmetry.wyckoff httk.atomistic.symmetry.xyz httk.atomistic.wavefunction httk.registry.cli.atomistic httk.registry.entries.atomistic httk.registry.io.atomistic httk.registry.schemas.atomistic

molecular (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) moment (httk.atomistic.models.structure.asu.WyckoffSite attribute) (httk.atomistic.models.structure.WyckoffSite attribute) (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) (httk.atomistic.WyckoffSite attribute) moment_definitions() (in module httk.atomistic.entries.moments) moment_kind (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) moment_precision (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) moment_properties() (in module httk.atomistic.entries.moments) MOMENT_PROPERTY_KEYS (in module httk.atomistic.entries.moments) multiplicities() (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.protostructure.api.ProtostructureAPI method) (httk.atomistic.models.protostructure.ProtostructureAPI method) (httk.atomistic.models.prototype.Prototype method) (httk.atomistic.models.prototype.prototype.Prototype method) (httk.atomistic.models.structure.api.StructureAPI method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) (httk.atomistic.models.structure.StructureAPI method) (httk.atomistic.Prototype method) multiplicity (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) multiplier (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.PrimitiveCellResult attribute) (httk.atomistic.SubgroupRepresentationResult attribute) (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute) (httk.atomistic.symmetry.primitive.PrimitiveCellResult attribute) (httk.atomistic.symmetry.standardization.ConventionalCellResult attribute) (httk.atomistic.symmetry.subgroups.SubgroupRepresentationResult attribute)

N

name (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.ObservableSummaryRecord attribute) (httk.atomistic.Species attribute) (httk.atomistic.storage.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.ObservableSummaryRecord attribute) (httk.atomistic.storage.records.SpeciesRecord attribute) (httk.atomistic.storage.SpeciesRecord attribute) nattached (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord attribute) (httk.atomistic.storage.SpeciesRecord attribute) nbands (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) nearest_parameters() (httk.atomistic.symmetry.wyckoff.WyckoffBranch method) (httk.atomistic.symmetry.WyckoffBranch method) nearest_parameters_float() (httk.atomistic.symmetry.wyckoff.WyckoffBranch method) (httk.atomistic.symmetry.WyckoffBranch method) nelements (httk.atomistic.Composition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) nframes (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.trajectory.api.TrajectoryAPI property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.plain.PlainTrajectory property) (httk.atomistic.models.trajectory.PlainTrajectory property) (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.Trajectory property) (httk.atomistic.models.trajectory.trajectory.Trajectory property) (httk.atomistic.models.trajectory.TrajectoryAPI property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.PlainTrajectory property) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.Trajectory property) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.VASPTrajectory property) niggli_reduce() (in module httk.atomistic) (in module httk.atomistic.reduction) niggli_reduced() (in module httk.atomistic) (in module httk.atomistic.reduction) NiggliReducedStructureResult (class in httk.atomistic) (class in httk.atomistic.reduction) NiggliReductionResult (class in httk.atomistic) (class in httk.atomistic.reduction) nkpts (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) noncollinear_magnetization (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) normalization_diagnostic (httk.atomistic.Assembly property) (httk.atomistic.composition.Assembly property) (httk.atomistic.models.species.Species property) (httk.atomistic.models.species.species.Species property) (httk.atomistic.Species property) normalization_status (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.Assembly property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.composition.Assembly property) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) (httk.atomistic.models.species.Species property) (httk.atomistic.models.species.species.Species property) (httk.atomistic.Species property)

normalized (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.Assembly property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.composition.Assembly property) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) (httk.atomistic.models.species.Species property) (httk.atomistic.models.species.species.Species property) (httk.atomistic.Species property) normalized_composition (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) NormalizedCompositionAmountRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) NormalizedCompositionRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) nperiodic_dimensions (httk.atomistic.AnonymousStructure property) (httk.atomistic.AnonymousStructureView property) (httk.atomistic.Cell property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.Prototype property) nplanewaves (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) nsites (httk.atomistic.AnonymousStructure property) (httk.atomistic.AnonymousStructureView property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.Prototype property) nsites_conventional (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.ProtostructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.Prototype property) nspins (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) num_sites (httk.atomistic.models.sites.api.SitesAPI property) (httk.atomistic.models.sites.SitesAPI property) numeric() (httk.atomistic.Cell method) (httk.atomistic.models.cell.Cell method) (httk.atomistic.models.cell.cell.Cell method) (httk.atomistic.models.sites.Sites method) (httk.atomistic.models.sites.sites.Sites method) (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.Sites method) (httk.atomistic.UnitcellStructure method) NumericCell (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.numeric) NumericSites (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.numeric) NumericUnitcellStructure (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.numeric) NumericUnitcellStructureView (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.numeric_view)

O

observable() (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory method) (httk.atomistic.integrations.vasp.VASPTrajectory method) (httk.atomistic.integrations.VASPTrajectory method) (httk.atomistic.JsonlTrajectory method) (httk.atomistic.models.trajectory.api.TrajectoryAPI method) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory method) (httk.atomistic.models.trajectory.JsonlTrajectory method) (httk.atomistic.models.trajectory.plain.PlainTrajectory method) (httk.atomistic.models.trajectory.PlainTrajectory method) (httk.atomistic.models.trajectory.record.RecordTrajectory method) (httk.atomistic.models.trajectory.Trajectory method) (httk.atomistic.models.trajectory.trajectory.Trajectory method) (httk.atomistic.models.trajectory.TrajectoryAPI method) (httk.atomistic.models.trajectory.TrajectoryView method) (httk.atomistic.models.trajectory.view.TrajectoryView method) (httk.atomistic.PlainTrajectory method) (httk.atomistic.Trajectory method) (httk.atomistic.TrajectoryView method) (httk.atomistic.VASPTrajectory method) observable_names (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.trajectory.api.TrajectoryAPI property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.plain.PlainTrajectory property) (httk.atomistic.models.trajectory.PlainTrajectory property) (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.Trajectory property) (httk.atomistic.models.trajectory.trajectory.Trajectory property) (httk.atomistic.models.trajectory.TrajectoryAPI property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.PlainTrajectory property) (httk.atomistic.Trajectory property) (httk.atomistic.TrajectoryView property) (httk.atomistic.VASPTrajectory property) observable_summaries (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) ObservableSummaryRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) occupancies (httk.atomistic.io.cif.cif_parser.AsuCell attribute) occupancies_exact (httk.atomistic.io.cif.cif_parser.AsuCell attribute) occupancy_precisions (httk.atomistic.io.cif.cif_parser.AsuCell attribute) occupations (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.Protostructure property) (httk.atomistic.models.protostructure.protostructure.Protostructure property) (httk.atomistic.models.protostructure.ProtostructureAPI property) (httk.atomistic.models.protostructure.recognized.RecognizedProtostructure property) (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.Protostructure property) (httk.atomistic.ProtostructureRecord attribute) (httk.atomistic.storage.ProtostructureRecord attribute) (httk.atomistic.storage.records.ProtostructureRecord attribute) (httk.atomistic.wavefunction.PlaneWaveFunctions property)

operation (httk.atomistic.SettingTransform property) (httk.atomistic.symmetry.setting_transform.SettingTransform property) (httk.atomistic.symmetry.SettingTransform property) (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) (httk.atomistic.symmetry.subgroups.WyckoffSplitPiece attribute) (httk.atomistic.symmetry.wyckoff.WyckoffBranch property) (httk.atomistic.symmetry.WyckoffBranch property) operation_from_xyz() (in module httk.atomistic.symmetry) (in module httk.atomistic.symmetry.xyz) operation_from_xyzt() (in module httk.atomistic.symmetry) (in module httk.atomistic.symmetry.xyz) OptimadeStructure (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.optimade) optimization_type (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) OptimizationType (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.semantics) original_name (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord attribute) (httk.atomistic.storage.SpeciesRecord attribute) orthogonal_supercell() (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.UnitcellStructure method) (in module httk.atomistic) (in module httk.atomistic.supercell) orthogonality_score (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute) oszicar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) outcar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) OutcarFile (class in httk.atomistic.integrations.vasp.io) (class in httk.atomistic.integrations.vasp.io.outcar) OutcarFrame (class in httk.atomistic.integrations.vasp.io) (class in httk.atomistic.integrations.vasp.io.outcar)

P

parameters (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) (httk.atomistic.NiggliReductionResult attribute) (httk.atomistic.reduction.NiggliReductionResult attribute) parameters_of() (httk.atomistic.symmetry.wyckoff.WyckoffBranch method) (httk.atomistic.symmetry.wyckoff.WyckoffPosition method) (httk.atomistic.symmetry.WyckoffBranch method) (httk.atomistic.symmetry.WyckoffPosition method) (httk.atomistic.WyckoffPosition method) params (httk.atomistic.CellParams property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.params.CellParams property) parent (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) parse_anonymous_formula() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) parse_asu_cell() (in module httk.atomistic.io.cif.cif_parser) parse_cif_float() (in module httk.atomistic.io.cif.cif_parser) parse_cif_fraction() (in module httk.atomistic.io.cif.cif_parser) parse_cif_int() (in module httk.atomistic.io.cif.cif_parser) parse_linear_expression() (in module httk.atomistic.symmetry) (in module httk.atomistic.symmetry.xyz) parse_reduced_formula() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) parse_structural_modulation() (in module httk.atomistic.io.cif.cif_parser) path (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.atomistic.LiftResult attribute) (httk.atomistic.SubgroupRepresentationResult attribute) (httk.atomistic.symmetry.lift.LiftResult attribute) (httk.atomistic.symmetry.subgroups.SubgroupRepresentationResult attribute) payload (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.VASPStructure property) periodic_measure (httk.atomistic.Cell property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) periodicity (httk.atomistic.AnonymousStructure property) (httk.atomistic.AnonymousStructureView property) (httk.atomistic.Cell property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.record.RecordCell property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.Prototype property) (httk.atomistic.storage.CellRecord attribute) (httk.atomistic.storage.records.CellRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) PI (in module httk.atomistic.wavefunction) PlainCell (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.plain) PlainCellView (class in httk.atomistic.models.cell) (class in httk.atomistic.models.cell.plain_view) PlainComposition (class in httk.atomistic.models.formula.plain) PlainSites (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.plain) PlainSitesView (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.plain_view) PlainSpecies (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.plain) PlainSpeciesView (class in httk.atomistic) (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.plain_view) PlainStructure (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.plain) PlainStructureView (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.plain_view) PlainTrajectory (class in httk.atomistic) (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.plain) PlaneWaveFunctions (class in httk.atomistic) (class in httk.atomistic.wavefunction) point_groups() (in module httk.atomistic.data) poscar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) positions (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) (httk.atomistic.io.cif.cif_parser.AsuCell attribute) positions_exact (httk.atomistic.io.cif.cif_parser.AsuCell attribute)

positions_floats() (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame method) (httk.atomistic.integrations.vasp.io.OutcarFrame method) potcar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property) potcar_titles (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) precision (httk.atomistic.CartesianSiteMoments property) (httk.atomistic.Cell property) (httk.atomistic.CollinearSiteMoments property) (httk.atomistic.CrystalAxisSiteMoments property) (httk.atomistic.io.cif.cif_parser.CifMeta attribute) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.record.RecordCell property) (httk.atomistic.models.moments.api.SiteMomentsAPI property) (httk.atomistic.models.moments.cartesian.CartesianSiteMoments property) (httk.atomistic.models.moments.CartesianSiteMoments property) (httk.atomistic.models.moments.collinear.CollinearSiteMoments property) (httk.atomistic.models.moments.CollinearSiteMoments property) (httk.atomistic.models.moments.crystalaxis.CrystalAxisSiteMoments property) (httk.atomistic.models.moments.CrystalAxisSiteMoments property) (httk.atomistic.models.sites.api.SitesAPI property) (httk.atomistic.models.sites.numeric.NumericSites property) (httk.atomistic.models.sites.NumericSites property) (httk.atomistic.models.sites.record.RecordSites property) (httk.atomistic.models.sites.Sites property) (httk.atomistic.models.sites.sites.Sites property) (httk.atomistic.models.sites.SitesAPI property) (httk.atomistic.Sites property) (httk.atomistic.storage.CellRecord attribute) (httk.atomistic.storage.CompositionAmountRecord attribute) (httk.atomistic.storage.NormalizedCompositionAmountRecord attribute) (httk.atomistic.storage.records.CellRecord attribute) (httk.atomistic.storage.records.CompositionAmountRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionAmountRecord attribute) (httk.atomistic.storage.records.SitesRecord attribute) (httk.atomistic.storage.SitesRecord attribute) precision_definitions() (in module httk.atomistic.entries) (in module httk.atomistic.entries.precision) precision_mapping (httk.atomistic.ChemicalComposition property) (httk.atomistic.composition.ChemicalComposition property) precision_properties() (in module httk.atomistic.entries) (in module httk.atomistic.entries.precision) PRECISION_PROPERTY_KEYS (in module httk.atomistic.entries) (in module httk.atomistic.entries.precision) PrecisionInput (in module httk.atomistic.models.species.species) primitive_cell() (in module httk.atomistic) (in module httk.atomistic.symmetry.primitive) PrimitiveCellResult (class in httk.atomistic) (class in httk.atomistic.symmetry.primitive) project_composition() (in module httk.atomistic.composition) property_keys() (httk.atomistic.entries.structures.StructureEntryProvider method) (httk.atomistic.entries.trajectories.TrajectoryEntryProvider method) (httk.atomistic.StructureEntryProvider method) (httk.atomistic.TrajectoryEntryProvider method) Protostructure (class in httk.atomistic) (class in httk.atomistic.models.protostructure) (class in httk.atomistic.models.protostructure.protostructure) protostructure (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.ProtostructureAPI property) ProtostructureAPI (class in httk.atomistic.models.protostructure) (class in httk.atomistic.models.protostructure.api) ProtostructureBackend (class in httk.atomistic.models.protostructure) (class in httk.atomistic.models.protostructure.backend) ProtostructureEntry (class in httk.atomistic.entries.prototypes) ProtostructureLike (in module httk.atomistic) (in module httk.atomistic.models.protostructure) (in module httk.atomistic.models.protostructure.like) ProtostructureRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) ProtostructureView (class in httk.atomistic) (class in httk.atomistic.models.protostructure.view) ProtostructureViewBase (class in httk.atomistic.models.protostructure) (class in httk.atomistic.models.protostructure.view_base) Prototype (class in httk.atomistic) (class in httk.atomistic.models.prototype) (class in httk.atomistic.models.prototype.prototype) prototype (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.Prototype property) PrototypeComposition (class in httk.atomistic.models.formula.prototype) PrototypeEntry (class in httk.atomistic.entries.prototypes) PrototypeLike (in module httk.atomistic) (in module httk.atomistic.models.prototype.like) PrototypeRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) PrototypeView (class in httk.atomistic) (class in httk.atomistic.models.prototype.prototype_view) PymatgenStructure (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.pymatgen) (class in httk.atomistic.integrations.pymatgen.models) PymatgenStructureProtocol (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.pymatgen) (class in httk.atomistic.integrations.pymatgen.models) PymatgenStructureView (class in httk.atomistic.integrations.pymatgen.view)

R

ratio (httk.atomistic.storage.NormalizedCompositionAmountRecord attribute) (httk.atomistic.storage.records.NormalizedCompositionAmountRecord attribute) raw (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.OptimadeStructure property) read_cif() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.cif_reader) read_cif_asus() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.cif_parser) read_mcif_asus() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.mcif_parser) read_oszicar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.oszicar) read_outcar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.outcar) read_poscar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.poscar_reader) read_potcar_summary() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.potcar) read_trajectory_jsonl() (in module httk.atomistic.io.optimade_jsonl) read_wavecar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.wavecar) read_xdatcar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.xdatcar) realspace_wave() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) recognize_asu() (in module httk.atomistic) (in module httk.atomistic.symmetry.recognition) RecognizedProtostructure (class in httk.atomistic.models.protostructure.recognized) record (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) record_length (httk.atomistic.integrations.vasp.io.wavecar.WavecarFile attribute) RecordCell (class in httk.atomistic.models.cell.record) RecordComposition (class in httk.atomistic.models.formula.record) records() (httk.atomistic.entries.structures.StructureEntryProvider method) (httk.atomistic.entries.trajectories.TrajectoryEntryProvider method) (httk.atomistic.StructureEntryProvider method) (httk.atomistic.TrajectoryEntryProvider method) RecordSites (class in httk.atomistic.models.sites.record) RecordSpecies (class in httk.atomistic.models.species.record) RecordStructure (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.record) RecordTrajectory (class in httk.atomistic.models.trajectory.record) reduced_coefficients() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) reduced_coords (httk.atomistic.models.sites.api.SitesAPI property) (httk.atomistic.models.sites.numeric.NumericSites property) (httk.atomistic.models.sites.NumericSites property) (httk.atomistic.models.sites.plain.PlainSites property) (httk.atomistic.models.sites.PlainSites property) (httk.atomistic.models.sites.record.RecordSites property) (httk.atomistic.models.sites.Sites property) (httk.atomistic.models.sites.sites.Sites property) (httk.atomistic.models.sites.SitesAPI property) (httk.atomistic.Sites property) (httk.atomistic.storage.records.SitesRecord attribute) (httk.atomistic.storage.SitesRecord attribute) reference_frame_indexes (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.TrajectoryRecord attribute)

reference_frame_structures (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.TrajectoryRecord attribute) reference_frames (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.trajectory.api.TrajectoryAPI property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.plain.PlainTrajectory property) (httk.atomistic.models.trajectory.PlainTrajectory property) (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.Trajectory property) (httk.atomistic.models.trajectory.trajectory.Trajectory property) (httk.atomistic.models.trajectory.TrajectoryAPI property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.PlainTrajectory property) (httk.atomistic.Trajectory property) (httk.atomistic.TrajectoryView property) (httk.atomistic.VASPTrajectory property) render_anonymous() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) render_reduced() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) represent_like() (in module httk.atomistic) (in module httk.atomistic.symmetry.paths) representative (httk.atomistic.models.structure.asu.WyckoffSite attribute) (httk.atomistic.models.structure.WyckoffSite attribute) (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) (httk.atomistic.WyckoffSite attribute) require_anonymizable() (in module httk.atomistic.models.prototype.anonymize) rerepresent() (in module httk.atomistic) (in module httk.atomistic.symmetry.lift) residual (httk.atomistic.LiftResult attribute) (httk.atomistic.symmetry.lift.LiftResult attribute) resolve() (httk.atomistic.ASUStructureView method) (httk.atomistic.DatastreamStructure method) (httk.atomistic.integrations.vasp.structure.VASPStructure method) (httk.atomistic.integrations.vasp.VASPStructure method) (httk.atomistic.integrations.VASPStructure method) (httk.atomistic.models.protostructure.recognized.RecognizedProtostructure method) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure method) (httk.atomistic.models.structure.asu_view.ASUStructureView method) (httk.atomistic.models.structure.datastream.DatastreamStructure method) (httk.atomistic.models.structure.DatastreamStructure method) (httk.atomistic.VASPStructure method) resource (httk.atomistic.models.structure.optimade.OptimadeStructure attribute) (httk.atomistic.models.structure.OptimadeStructure attribute) (httk.atomistic.OptimadeStructure attribute) rows (httk.atomistic.integrations.vasp.io.ElasticModuliBlock attribute) (httk.atomistic.integrations.vasp.io.outcar.ElasticModuliBlock attribute) RYTOEV (in module httk.atomistic.wavefunction)

S

same_crystal() (in module httk.atomistic) (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.comparison) save_vesta() (in module httk.atomistic) (in module httk.atomistic.wavefunction) scale (httk.atomistic.Cell property) (httk.atomistic.CellParams property) (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.params.CellParams property) (httk.atomistic.models.cell.plain.PlainCell property) (httk.atomistic.models.cell.PlainCell property) (httk.atomistic.models.cell.record.RecordCell property) second (httk.atomistic.symmetry.paths.CommonSubgroupResult attribute) select() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) selective_dynamics (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.VASPStructure property) setting (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) setting() (httk.atomistic.FundamentalDomainStructure method) (httk.atomistic.models.structure.asu.FundamentalDomainStructure method) (httk.atomistic.models.structure.FundamentalDomainStructure method) setting_definitions() (in module httk.atomistic.entries.symmetry) SETTING_PROPERTY_KEYS (in module httk.atomistic.entries.symmetry) setting_transform (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) setting_transform() (in module httk.atomistic.data) SettingTransform (class in httk.atomistic) (class in httk.atomistic.symmetry) (class in httk.atomistic.symmetry.setting_transform) SettingTransformRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) shift (httk.atomistic.LiftResult attribute) (httk.atomistic.symmetry.lift.LiftResult attribute) single_asu_from_cif_file() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.cif_parser) single_mag_asu_from_mcif_file() (in module httk.atomistic.io.cif) (in module httk.atomistic.io.cif.mcif_parser) site_coordinate_span (httk.atomistic.ASUStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.ASUStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.ASUStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureView property) site_coordinate_span_description (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.UnitcellStructureView property) site_moments (httk.atomistic.ASEAtoms property) (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.integrations.ase.ASEAtoms property) (httk.atomistic.integrations.ase.models.ASEAtoms property) (httk.atomistic.integrations.ASEAtoms property) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.PymatgenStructure property) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) (httk.atomistic.VASPStructure property) site_moments_kind (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) site_moments_precision (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureRecord attribute) site_symmetry (httk.atomistic.symmetry.wyckoff.WyckoffPosition property) (httk.atomistic.symmetry.WyckoffPosition property) (httk.atomistic.WyckoffPosition property) SiteMomentsAPI (class in httk.atomistic.models.moments.api) SiteMomentsBackend (class in httk.atomistic.models.moments.backend) SiteMomentsLike (in module httk.atomistic) (in module httk.atomistic.models.moments) (in module httk.atomistic.models.moments.like) SiteMomentsViewBase (class in httk.atomistic.models.moments.view_base) Sites (class in httk.atomistic) (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.sites) sites (httk.atomistic.AnonymousStructure property) (httk.atomistic.ASEAtoms property) (httk.atomistic.ASUStructureView property) (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.integrations.ase.ASEAtoms property) (httk.atomistic.integrations.ase.models.ASEAtoms property) (httk.atomistic.integrations.ASEAtoms property) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu_view.ASUStructureView property) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructure property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.plain.PlainStructure property) (httk.atomistic.models.structure.PlainStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.Prototype property) (httk.atomistic.PymatgenStructure property) (httk.atomistic.storage.AssemblyGroupRecord attribute) (httk.atomistic.storage.records.AssemblyGroupRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.VASPStructure property) sites_in_groups (httk.atomistic.Assembly attribute) (httk.atomistic.composition.Assembly attribute) (httk.atomistic.storage.AssemblyRecord property) (httk.atomistic.storage.records.AssemblyRecord property) SitesAPI (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.api) SitesBackend (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.backend) SitesLike (in module httk.atomistic) (in module httk.atomistic.models.sites) (in module httk.atomistic.models.sites.like) SitesNumericView (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.numeric_view) SitesRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) SitesView (class in httk.atomistic) (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.view) SitesViewBase (class in httk.atomistic.models.sites) (class in httk.atomistic.models.sites.view_base) source_locator (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.VASPTrajectory property) space_group_it_number (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property) space_group_symbol_hall (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property) space_group_symbol_hermann_mauguin (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property) space_group_symbol_hermann_mauguin_extended (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property) space_group_symmetry_operations_xyz (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property) Spacegroup (class in httk.atomistic) (class in httk.atomistic.symmetry) (class in httk.atomistic.symmetry.spacegroup) spacegroup (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.LiftResult attribute) (httk.atomistic.models.protostructure.api.ProtostructureAPI property) (httk.atomistic.models.protostructure.Protostructure property) (httk.atomistic.models.protostructure.protostructure.Protostructure property) (httk.atomistic.models.protostructure.ProtostructureAPI property) (httk.atomistic.models.protostructure.recognized.RecognizedProtostructure property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.PrimitiveCellResult attribute) (httk.atomistic.Protostructure property) (httk.atomistic.Prototype property) (httk.atomistic.StructurePath attribute) (httk.atomistic.SubgroupRepresentationResult attribute) (httk.atomistic.symmetry.lift.LiftResult attribute) (httk.atomistic.symmetry.paths.CommonSubgroupResult attribute) (httk.atomistic.symmetry.paths.StructurePath attribute) (httk.atomistic.symmetry.primitive.PrimitiveCellResult attribute) (httk.atomistic.symmetry.standardization.ConventionalCellResult attribute) (httk.atomistic.symmetry.subgroups.SubgroupRepresentationResult attribute) spacegroup_hall_entry (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.ProtostructureRecord attribute) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.ProtostructureRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.ProtostructureRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute)

spacegroup_it_number (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.ProtostructureRecord attribute) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.ProtostructureRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.ProtostructureRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute) spacegroup_setting() (in module httk.atomistic.data) spacegroup_setting_by_symop_key() (in module httk.atomistic.data) spacegroup_settings() (in module httk.atomistic.data) spacegroup_subgroup_record() (in module httk.atomistic.data) Species (class in httk.atomistic) (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.species) species (httk.atomistic.AnonymousStructure property) (httk.atomistic.ASEAtoms property) (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.FundamentalDomainStructureRecord attribute) (httk.atomistic.integrations.ase.ASEAtoms property) (httk.atomistic.integrations.ase.models.ASEAtoms property) (httk.atomistic.integrations.ASEAtoms property) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.protostructure.occupation.WyckoffOccupation attribute) (httk.atomistic.models.protostructure.WyckoffOccupation attribute) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.WyckoffSite attribute) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructure property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.plain.PlainStructure property) (httk.atomistic.models.structure.PlainStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.WyckoffSite attribute) (httk.atomistic.models.trajectory.api.TrajectoryAPI property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.plain.PlainTrajectory property) (httk.atomistic.models.trajectory.PlainTrajectory property) (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.Trajectory property) (httk.atomistic.models.trajectory.trajectory.Trajectory property) (httk.atomistic.models.trajectory.TrajectoryAPI property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.PlainTrajectory property) (httk.atomistic.Prototype property) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.PymatgenStructure property) (httk.atomistic.storage.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.FundamentalDomainStructureRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.records.WyckoffOccupationRecord attribute) (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.storage.WyckoffOccupationRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.Trajectory property) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.VASPStructure property) (httk.atomistic.VASPTrajectory property) (httk.atomistic.WyckoffOccupation attribute) (httk.atomistic.WyckoffOccupationRecord attribute) (httk.atomistic.WyckoffSite attribute) species_and_occu (httk.atomistic.integrations.pymatgen.models.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.pymatgen.PymatgenStructureProtocol attribute) (httk.atomistic.integrations.PymatgenStructureProtocol attribute) (httk.atomistic.PymatgenStructureProtocol attribute) species_at_sites (httk.atomistic.AnonymousStructure property) (httk.atomistic.ASEAtoms property) (httk.atomistic.ASUStructureView property) (httk.atomistic.DatastreamStructure property) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.integrations.ase.ASEAtoms property) (httk.atomistic.integrations.ase.models.ASEAtoms property) (httk.atomistic.integrations.ASEAtoms property) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure property) (httk.atomistic.integrations.pymatgen.PymatgenStructure property) (httk.atomistic.integrations.PymatgenStructure property) (httk.atomistic.integrations.vasp.structure.VASPStructure property) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory property) (httk.atomistic.integrations.vasp.VASPStructure property) (httk.atomistic.integrations.vasp.VASPTrajectory property) (httk.atomistic.integrations.VASPStructure property) (httk.atomistic.integrations.VASPTrajectory property) (httk.atomistic.JsonlTrajectory property) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure property) (httk.atomistic.models.prototype.anonymous.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructure property) (httk.atomistic.models.prototype.AnonymousStructureAPI property) (httk.atomistic.models.prototype.api.AnonymousStructureAPI property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu_view.ASUStructureView property) (httk.atomistic.models.structure.datastream.DatastreamStructure property) (httk.atomistic.models.structure.DatastreamStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure property) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView property) (httk.atomistic.models.structure.NumericUnitcellStructure property) (httk.atomistic.models.structure.NumericUnitcellStructureView property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.plain.PlainStructure property) (httk.atomistic.models.structure.PlainStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.trajectory.api.TrajectoryAPI property) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory property) (httk.atomistic.models.trajectory.JsonlTrajectory property) (httk.atomistic.models.trajectory.plain.PlainTrajectory property) (httk.atomistic.models.trajectory.PlainTrajectory property) (httk.atomistic.models.trajectory.record.RecordTrajectory property) (httk.atomistic.models.trajectory.Trajectory property) (httk.atomistic.models.trajectory.trajectory.Trajectory property) (httk.atomistic.models.trajectory.TrajectoryAPI property) (httk.atomistic.models.trajectory.TrajectoryView property) (httk.atomistic.models.trajectory.view.TrajectoryView property) (httk.atomistic.ModulatedStructure property) (httk.atomistic.NumericUnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.PlainTrajectory property) (httk.atomistic.Prototype property) (httk.atomistic.PymatgenStructure property) (httk.atomistic.storage.records.TrajectoryRecord attribute) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.TrajectoryRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.SymopsStructure property) (httk.atomistic.Trajectory property) (httk.atomistic.TrajectoryRecord attribute) (httk.atomistic.TrajectoryView property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.VASPStructure property) (httk.atomistic.VASPTrajectory property) SpeciesAPI (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.api) SpeciesBackend (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.backend) SpeciesConstituentRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) SpeciesLike (in module httk.atomistic) (in module httk.atomistic.models.species) (in module httk.atomistic.models.species.like) SpeciesRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) SpeciesView (class in httk.atomistic) (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.view) SpeciesViewBase (class in httk.atomistic.models.species) (class in httk.atomistic.models.species.view_base) spglib_default_spacegroup_setting() (in module httk.atomistic.data) spin (httk.atomistic.storage.records.SpeciesConstituentRecord attribute) (httk.atomistic.storage.SpeciesConstituentRecord attribute) spins (httk.atomistic.models.species.api.SpeciesAPI property) (httk.atomistic.models.species.plain.PlainSpecies property) (httk.atomistic.models.species.PlainSpecies property) (httk.atomistic.models.species.record.RecordSpecies property) (httk.atomistic.models.species.Species attribute) (httk.atomistic.models.species.species.Species attribute) (httk.atomistic.models.species.SpeciesAPI property) (httk.atomistic.Species attribute) (httk.atomistic.storage.records.SpeciesRecord property) (httk.atomistic.storage.SpeciesRecord property) splittings (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) standard() (httk.atomistic.Spacegroup class method) (httk.atomistic.symmetry.Spacegroup class method) (httk.atomistic.symmetry.spacegroup.Spacegroup class method) standard_setting() (httk.atomistic.Spacegroup method) (httk.atomistic.symmetry.Spacegroup method) (httk.atomistic.symmetry.spacegroup.Spacegroup method) standard_setting_it_numbers() (in module httk.atomistic.data) standard_spacegroup_setting() (in module httk.atomistic.data) start (httk.atomistic.StructurePath attribute) (httk.atomistic.symmetry.paths.StructurePath attribute) stress_gpa_voigt() (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame method) (httk.atomistic.integrations.vasp.io.OutcarFrame method) stress_kbar (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) stresses() (httk.atomistic.integrations.vasp.io.outcar.OutcarFile method) (httk.atomistic.integrations.vasp.io.OutcarFile method) structural_displacement_label (httk.atomistic.io.cif.cif_tags.CifTags attribute) structural_occupancy_label (httk.atomistic.io.cif.cif_tags.CifTags attribute) structural_q (httk.atomistic.io.cif.cif_tags.CifTags attribute) (httk.atomistic.models.structure.modulated.ModulatedStructure property) (httk.atomistic.ModulatedStructure property) structure (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.NiggliReducedStructureResult attribute) (httk.atomistic.PrimitiveCellResult attribute) (httk.atomistic.reduction.NiggliReducedStructureResult attribute) (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute) (httk.atomistic.symmetry.primitive.PrimitiveCellResult attribute) (httk.atomistic.symmetry.standardization.ConventionalCellResult attribute) structure_features (httk.atomistic.models.structure.api.StructureAPI property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureAPI property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) structure_tolerance() (in module httk.atomistic) (in module httk.atomistic.symmetry.recognition) StructureAPI (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.api) StructureBackend (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.backend) StructureComposition (class in httk.atomistic.models.formula.structure) StructureEntry (class in httk.atomistic) (class in httk.atomistic.entries.structures) StructureEntryProvider (class in httk.atomistic) (class in httk.atomistic.entries.structures) StructureLike (in module httk.atomistic) (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.like) StructurePath (class in httk.atomistic) (class in httk.atomistic.symmetry.paths) StructureSemanticsMixin (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.semantics) StructureSymmetry (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.semantics) StructureView (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.view) subgroup (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) subgroup_closure() (in module httk.atomistic) (in module httk.atomistic.symmetry.subgroups) subgroup_representation() (in module httk.atomistic) subgroup_transforms() (in module httk.atomistic.symmetry.subgroups) subgroup_type (httk.atomistic.symmetry.subgroups.SubgroupTransform attribute) SubgroupRepresentationResult (class in httk.atomistic) (class in httk.atomistic.symmetry.subgroups) SubgroupTransform (class in httk.atomistic.symmetry.subgroups) subject (httk.atomistic.composition.CompositionDiagnostic attribute) (httk.atomistic.models.formula.CompositionDiagnostic attribute) (httk.atomistic.models.formula.diagnostics.CompositionDiagnostic attribute) supercell() (httk.atomistic.models.structure.unitcell.UnitcellStructure method) (httk.atomistic.models.structure.UnitcellStructure method) (httk.atomistic.UnitcellStructure method) SupercellResult (class in httk.atomistic) (class in httk.atomistic.supercell) supergroup_closure() (in module httk.atomistic) (in module httk.atomistic.symmetry.subgroups) symbol_of() (in module httk.atomistic) (in module httk.atomistic.elements) symbols (httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile property) (httk.atomistic.integrations.vasp.io.XdatcarFile property) (httk.atomistic.io.cif.cif_parser.AsuCell attribute) SYMBOLS (in module httk.atomistic.elements) symmetry (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.record.RecordStructure property) (httk.atomistic.models.structure.RecordStructure property) (httk.atomistic.models.structure.unitcell.UnitcellStructure property) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructure property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.UnitcellStructureRecord attribute) (httk.atomistic.storage.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructure property) (httk.atomistic.UnitcellStructureRecord attribute) (httk.atomistic.UnitcellStructureView property) symmetry_operations (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) symmetry_properties() (in module httk.atomistic.entries.symmetry) SYMMETRY_PROPERTY_KEYS (in module httk.atomistic.entries.symmetry) SymmetryRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) symop_key_v1() (in module httk.atomistic.symmetry.symop_key) symop_to_setting() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) symop_to_standard() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) symops (httk.atomistic.models.structure.symops.SymopsStructure property) (httk.atomistic.SymopsStructure property) symops_structures_from_mcif() (in module httk.atomistic.mcif_structures) SymopsStructure (class in httk.atomistic) (class in httk.atomistic.models.structure.symops)

T

temperature (httk.atomistic.integrations.vasp.io.outcar.OutcarFrame attribute) (httk.atomistic.integrations.vasp.io.OutcarFrame attribute) to_setting() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) to_standard() (httk.atomistic.SettingTransform method) (httk.atomistic.symmetry.setting_transform.SettingTransform method) (httk.atomistic.symmetry.SettingTransform method) to_xyz() (httk.atomistic.AffineOperation method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) total (httk.atomistic.composition.CompositionDiagnostic attribute) (httk.atomistic.models.formula.CompositionDiagnostic attribute) (httk.atomistic.models.formula.diagnostics.CompositionDiagnostic attribute) Trajectory (class in httk.atomistic) (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.trajectory) TRAJECTORY_FRAME_MATERIALIZATION_LIMIT (in module httk.atomistic.entries.trajectories) TrajectoryAPI (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.api) TrajectoryBackend (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.backend) TrajectoryEntry (class in httk.atomistic) (class in httk.atomistic.entries.trajectories) TrajectoryEntryProvider (class in httk.atomistic) (class in httk.atomistic.entries.trajectories) TrajectoryJsonlFile (class in httk.atomistic.io.optimade_jsonl) TrajectoryLike (in module httk.atomistic) (in module httk.atomistic.models.trajectory) (in module httk.atomistic.models.trajectory.like) TrajectoryRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) TrajectoryView (class in httk.atomistic) (class in httk.atomistic.models.trajectory) (class in httk.atomistic.models.trajectory.view) transform (httk.atomistic.ConventionalCellResult attribute) (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.NiggliReducedStructureResult attribute) (httk.atomistic.NiggliReductionResult attribute) (httk.atomistic.PrimitiveCellResult attribute) (httk.atomistic.reduction.NiggliReducedStructureResult attribute) (httk.atomistic.reduction.NiggliReductionResult attribute) (httk.atomistic.symmetry.primitive.PrimitiveCellResult attribute) (httk.atomistic.symmetry.standardization.ConventionalCellResult attribute)

transform_from_standard (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.Spacegroup property) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) transformation (httk.atomistic.supercell.SupercellResult attribute) (httk.atomistic.SupercellResult attribute) try_parse_anonymous() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) try_parse_reduced() (in module httk.atomistic.models.formula) (in module httk.atomistic.models.formula.notation) type (httk.atomistic.ASUStructureRecord property) (httk.atomistic.entries.prototypes.ProtostructureEntry attribute) (httk.atomistic.entries.prototypes.PrototypeEntry attribute) (httk.atomistic.entries.structures.StructureEntry attribute) (httk.atomistic.entries.trajectories.TrajectoryEntry attribute) (httk.atomistic.FundamentalDomainStructureRecord property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.ASUStructureRecord property) (httk.atomistic.storage.FundamentalDomainStructureRecord property) (httk.atomistic.storage.records.ASUStructureRecord property) (httk.atomistic.storage.records.FundamentalDomainStructureRecord property) (httk.atomistic.storage.records.TrajectoryRecord property) (httk.atomistic.storage.records.UnitcellStructureRecord property) (httk.atomistic.storage.TrajectoryRecord property) (httk.atomistic.storage.UnitcellStructureRecord property) (httk.atomistic.StructureEntry attribute) (httk.atomistic.TrajectoryEntry attribute) (httk.atomistic.TrajectoryRecord property) (httk.atomistic.UnitcellStructureRecord property)

U

uncertainties (httk.atomistic.AnonymousFormulaView property) (httk.atomistic.ChemicalFormulaView property) (httk.atomistic.Composition attribute) (httk.atomistic.CompositionView property) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView property) (httk.atomistic.models.formula.AnonymousFormulaView property) (httk.atomistic.models.formula.api.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaAPI property) (httk.atomistic.models.formula.ChemicalFormulaView property) (httk.atomistic.models.formula.Composition attribute) (httk.atomistic.models.formula.composition.Composition attribute) (httk.atomistic.models.formula.composition_view.CompositionView property) (httk.atomistic.models.formula.CompositionView property) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView property) (httk.atomistic.models.formula.plain.PlainComposition property) (httk.atomistic.models.formula.prototype.PrototypeComposition property) (httk.atomistic.models.formula.record.RecordComposition property) (httk.atomistic.models.formula.structure.StructureComposition property) uncertainty_mapping (httk.atomistic.Composition property) (httk.atomistic.models.formula.Composition property) (httk.atomistic.models.formula.composition.Composition property) unitcell_structure_properties() (in module httk.atomistic.storage.stored_properties) UnitcellStructure (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.unitcell) UnitcellStructureRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) UnitcellStructureView (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.unitcell_view) unscaled_basis (httk.atomistic.Cell property) (httk.atomistic.CellParams property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.CellParams property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property) (httk.atomistic.models.cell.params.CellParams property) (httk.atomistic.models.cell.plain.PlainCell property) (httk.atomistic.models.cell.PlainCell property) (httk.atomistic.models.cell.record.RecordCell property) unview() (httk.atomistic.AnonymousFormulaView method) (httk.atomistic.AnonymousStructureView method) (httk.atomistic.ASUStructureView method) (httk.atomistic.CartesianSiteMomentsView method) (httk.atomistic.CellParamsView method) (httk.atomistic.CellView method) (httk.atomistic.ChemicalFormulaView method) (httk.atomistic.CompositionView method) (httk.atomistic.CrystalAxisSiteMomentsView method) (httk.atomistic.integrations.ase.view.ASEAtomsView method) (httk.atomistic.integrations.pymatgen.view.PymatgenStructureView method) (httk.atomistic.models.cell.CellNumericView method) (httk.atomistic.models.cell.CellParamsView method) (httk.atomistic.models.cell.CellView method) (httk.atomistic.models.cell.numeric_view.CellNumericView method) (httk.atomistic.models.cell.params_view.CellParamsView method) (httk.atomistic.models.cell.plain_view.PlainCellView method) (httk.atomistic.models.cell.PlainCellView method) (httk.atomistic.models.cell.view.CellView method) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView method) (httk.atomistic.models.formula.AnonymousFormulaView method) (httk.atomistic.models.formula.ChemicalFormulaView method) (httk.atomistic.models.formula.composition_view.CompositionView method) (httk.atomistic.models.formula.CompositionView method) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView method) (httk.atomistic.models.moments.cartesian_view.CartesianSiteMomentsView method) (httk.atomistic.models.moments.CartesianSiteMomentsView method) (httk.atomistic.models.moments.crystalaxis_view.CrystalAxisSiteMomentsView method) (httk.atomistic.models.moments.CrystalAxisSiteMomentsView method) (httk.atomistic.models.protostructure.view.ProtostructureView method) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView method) (httk.atomistic.models.prototype.prototype_view.PrototypeView method) (httk.atomistic.models.sites.numeric_view.SitesNumericView method) (httk.atomistic.models.sites.plain_view.PlainSitesView method) (httk.atomistic.models.sites.PlainSitesView method) (httk.atomistic.models.sites.SitesNumericView method) (httk.atomistic.models.sites.SitesView method) (httk.atomistic.models.sites.view.SitesView method) (httk.atomistic.models.species.plain_view.PlainSpeciesView method) (httk.atomistic.models.species.PlainSpeciesView method) (httk.atomistic.models.species.SpeciesView method) (httk.atomistic.models.species.view.SpeciesView method) (httk.atomistic.models.structure.asu_view.ASUStructureView method) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView method) (httk.atomistic.models.structure.NumericUnitcellStructureView method) (httk.atomistic.models.structure.plain_view.PlainStructureView method) (httk.atomistic.models.structure.PlainStructureView method) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView method) (httk.atomistic.models.structure.UnitcellStructureView method) (httk.atomistic.NumericUnitcellStructureView method) (httk.atomistic.PlainSpeciesView method) (httk.atomistic.PlainStructureView method) (httk.atomistic.ProtostructureView method) (httk.atomistic.PrototypeView method) (httk.atomistic.SitesView method) (httk.atomistic.SpeciesView method) (httk.atomistic.UnitcellStructureView method) unwrap() (httk.atomistic.AnonymousFormulaView method) (httk.atomistic.AnonymousStructureView method) (httk.atomistic.ASEAtoms method) (httk.atomistic.ASUStructureView method) (httk.atomistic.CellParams method) (httk.atomistic.CellParamsView method) (httk.atomistic.CellView method) (httk.atomistic.ChemicalFormulaView method) (httk.atomistic.CompositionView method) (httk.atomistic.DatastreamStructure method) (httk.atomistic.integrations.ase.ASEAtoms method) (httk.atomistic.integrations.ase.models.ASEAtoms method) (httk.atomistic.integrations.ase.view.ASEAtomsView method) (httk.atomistic.integrations.ASEAtoms method) (httk.atomistic.integrations.pymatgen.models.PymatgenStructure method) (httk.atomistic.integrations.pymatgen.PymatgenStructure method) (httk.atomistic.integrations.pymatgen.view.PymatgenStructureView method) (httk.atomistic.integrations.PymatgenStructure method) (httk.atomistic.integrations.vasp.structure.VASPStructure method) (httk.atomistic.integrations.vasp.trajectory.VASPTrajectory method) (httk.atomistic.integrations.vasp.VASPStructure method) (httk.atomistic.integrations.vasp.VASPTrajectory method) (httk.atomistic.integrations.VASPStructure method) (httk.atomistic.integrations.VASPTrajectory method) (httk.atomistic.JsonlTrajectory method) (httk.atomistic.models.cell.CellNumericView method) (httk.atomistic.models.cell.CellParams method) (httk.atomistic.models.cell.CellParamsView method) (httk.atomistic.models.cell.CellView method) (httk.atomistic.models.cell.numeric_view.CellNumericView method) (httk.atomistic.models.cell.params.CellParams method) (httk.atomistic.models.cell.params_view.CellParamsView method) (httk.atomistic.models.cell.plain.PlainCell method) (httk.atomistic.models.cell.plain_view.PlainCellView method) (httk.atomistic.models.cell.PlainCell method) (httk.atomistic.models.cell.PlainCellView method) (httk.atomistic.models.cell.record.RecordCell method) (httk.atomistic.models.cell.view.CellView method) (httk.atomistic.models.formula.anonymous_string.AnonymousFormulaString method) (httk.atomistic.models.formula.anonymous_view.AnonymousFormulaView method) (httk.atomistic.models.formula.AnonymousFormulaString method) (httk.atomistic.models.formula.AnonymousFormulaView method) (httk.atomistic.models.formula.ChemicalFormulaView method) (httk.atomistic.models.formula.composition_view.CompositionView method) (httk.atomistic.models.formula.CompositionView method) (httk.atomistic.models.formula.formula_string.FormulaString method) (httk.atomistic.models.formula.formula_view.ChemicalFormulaView method) (httk.atomistic.models.formula.FormulaString method) (httk.atomistic.models.formula.plain.PlainComposition method) (httk.atomistic.models.formula.prototype.PrototypeComposition method) (httk.atomistic.models.formula.record.RecordComposition method) (httk.atomistic.models.formula.structure.StructureComposition method) (httk.atomistic.models.protostructure.recognized.RecognizedProtostructure method) (httk.atomistic.models.protostructure.view.ProtostructureView method) (httk.atomistic.models.prototype.anonymized.AnonymizedStructure method) (httk.atomistic.models.prototype.anonymous_view.AnonymousStructureView method) (httk.atomistic.models.prototype.prototype_view.PrototypeView method) (httk.atomistic.models.sites.numeric_view.SitesNumericView method) (httk.atomistic.models.sites.plain.PlainSites method) (httk.atomistic.models.sites.plain_view.PlainSitesView method) (httk.atomistic.models.sites.PlainSites method) (httk.atomistic.models.sites.PlainSitesView method) (httk.atomistic.models.sites.record.RecordSites method) (httk.atomistic.models.sites.SitesNumericView method) (httk.atomistic.models.sites.SitesView method) (httk.atomistic.models.sites.view.SitesView method) (httk.atomistic.models.species.plain.PlainSpecies method) (httk.atomistic.models.species.plain_view.PlainSpeciesView method) (httk.atomistic.models.species.PlainSpecies method) (httk.atomistic.models.species.PlainSpeciesView method) (httk.atomistic.models.species.record.RecordSpecies method) (httk.atomistic.models.species.SpeciesView method) (httk.atomistic.models.species.view.SpeciesView method) (httk.atomistic.models.structure.asu_view.ASUStructureView method) (httk.atomistic.models.structure.datastream.DatastreamStructure method) (httk.atomistic.models.structure.DatastreamStructure method) (httk.atomistic.models.structure.numeric.NumericUnitcellStructure method) (httk.atomistic.models.structure.numeric_view.NumericUnitcellStructureView method) (httk.atomistic.models.structure.NumericUnitcellStructure method) (httk.atomistic.models.structure.NumericUnitcellStructureView method) (httk.atomistic.models.structure.optimade.OptimadeStructure method) (httk.atomistic.models.structure.OptimadeStructure method) (httk.atomistic.models.structure.plain.PlainStructure method) (httk.atomistic.models.structure.plain_view.PlainStructureView method) (httk.atomistic.models.structure.PlainStructure method) (httk.atomistic.models.structure.PlainStructureView method) (httk.atomistic.models.structure.record.RecordStructure method) (httk.atomistic.models.structure.RecordStructure method) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView method) (httk.atomistic.models.structure.UnitcellStructureView method) (httk.atomistic.models.trajectory.jsonl.JsonlTrajectory method) (httk.atomistic.models.trajectory.JsonlTrajectory method) (httk.atomistic.models.trajectory.plain.PlainTrajectory method) (httk.atomistic.models.trajectory.PlainTrajectory method) (httk.atomistic.models.trajectory.record.RecordTrajectory method) (httk.atomistic.models.trajectory.TrajectoryView method) (httk.atomistic.models.trajectory.view.TrajectoryView method) (httk.atomistic.NumericUnitcellStructureView method) (httk.atomistic.OptimadeStructure method) (httk.atomistic.PlainSpeciesView method) (httk.atomistic.PlainStructureView method) (httk.atomistic.PlainTrajectory method) (httk.atomistic.ProtostructureView method) (httk.atomistic.PrototypeView method) (httk.atomistic.PymatgenStructure method) (httk.atomistic.SitesView method) (httk.atomistic.SpeciesView method) (httk.atomistic.TrajectoryView method) (httk.atomistic.UnitcellStructureView method) (httk.atomistic.VASPStructure method) (httk.atomistic.VASPTrajectory method)

V

validate_assemblies() (in module httk.atomistic.composition) validate_descriptive_formula() (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.semantics) validate_hill_formula() (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.semantics) validate_optimization_type() (in module httk.atomistic.models.structure) (in module httk.atomistic.models.structure.semantics) validate_structure_record() (in module httk.atomistic) vasp_xc_tags (in module httk.atomistic.integrations.vasp.io.outcar) VASPOutputs (class in httk.atomistic.integrations.vasp.io) (class in httk.atomistic.integrations.vasp.io.outputs) VASPStructure (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.vasp) (class in httk.atomistic.integrations.vasp.structure) VASPTrajectory (class in httk.atomistic) (class in httk.atomistic.integrations) (class in httk.atomistic.integrations.vasp) (class in httk.atomistic.integrations.vasp.trajectory)

vector (httk.atomistic.AffineOperation property) (httk.atomistic.SettingTransform property) (httk.atomistic.storage.records.SettingTransformRecord attribute) (httk.atomistic.storage.SettingTransformRecord attribute) (httk.atomistic.symmetry.affine_operation.AffineOperation property) (httk.atomistic.symmetry.AffineOperation property) (httk.atomistic.symmetry.setting_transform.SettingTransform property) (httk.atomistic.symmetry.SettingTransform property) VERSION (in module httk.atomistic.io.optimade_jsonl) version_numbers (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) version_string (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) volume (httk.atomistic.Cell property) (httk.atomistic.models.cell.api.CellAPI property) (httk.atomistic.models.cell.Cell property) (httk.atomistic.models.cell.cell.Cell property) (httk.atomistic.models.cell.CellAPI property) (httk.atomistic.models.cell.numeric.NumericCell property) (httk.atomistic.models.cell.NumericCell property)

W

WavecarFile (class in httk.atomistic.integrations.vasp.io.wavecar) wavefunction_overlap() (in module httk.atomistic) (in module httk.atomistic.wavefunction) width (httk.atomistic.composition.CompositionDiagnostic attribute) (httk.atomistic.models.formula.CompositionDiagnostic attribute) (httk.atomistic.models.formula.diagnostics.CompositionDiagnostic attribute) without_charges() (httk.atomistic.models.species.Species method) (httk.atomistic.models.species.species.Species method) (httk.atomistic.models.structure.api.StructureAPI method) (httk.atomistic.models.structure.StructureAPI method) (httk.atomistic.Species method) wrapped() (httk.atomistic.AffineOperation method) (httk.atomistic.symmetry.affine_operation.AffineOperation method) (httk.atomistic.symmetry.AffineOperation method) write_cif() (in module httk.atomistic.io.cif.cif_writer) write_trajectory_jsonl() (in module httk.atomistic.io.optimade_jsonl) write_vasp_volumetric() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.volumetric) write_wavecar() (in module httk.atomistic.integrations.vasp.io) (in module httk.atomistic.integrations.vasp.io.wavecar) wyckoff (httk.atomistic.models.protostructure.occupation.WyckoffOccupation attribute) (httk.atomistic.models.protostructure.WyckoffOccupation attribute) (httk.atomistic.models.structure.asu.WyckoffSite attribute) (httk.atomistic.models.structure.WyckoffSite attribute) (httk.atomistic.Spacegroup property) (httk.atomistic.storage.records.WyckoffOccupationRecord attribute) (httk.atomistic.storage.records.WyckoffSiteRecord attribute) (httk.atomistic.storage.WyckoffOccupationRecord attribute) (httk.atomistic.storage.WyckoffSiteRecord attribute) (httk.atomistic.symmetry.Spacegroup property) (httk.atomistic.symmetry.spacegroup.Spacegroup property) (httk.atomistic.WyckoffOccupation attribute) (httk.atomistic.WyckoffOccupationRecord attribute) (httk.atomistic.WyckoffSite attribute) wyckoff_letter_map() (in module httk.atomistic) (in module httk.atomistic.symmetry) (in module httk.atomistic.symmetry.spacegroup) wyckoff_position() (httk.atomistic.Spacegroup method) (httk.atomistic.symmetry.Spacegroup method) (httk.atomistic.symmetry.spacegroup.Spacegroup method) wyckoff_positions (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.models.structure.optimade.OptimadeStructure property) (httk.atomistic.models.structure.OptimadeStructure property) (httk.atomistic.models.structure.semantics.StructureSemanticsMixin property) (httk.atomistic.models.structure.semantics.StructureSymmetry attribute) (httk.atomistic.models.structure.StructureSemanticsMixin property) (httk.atomistic.models.structure.StructureSymmetry attribute) (httk.atomistic.models.structure.unitcell_view.UnitcellStructureView property) (httk.atomistic.models.structure.UnitcellStructureView property) (httk.atomistic.OptimadeStructure property) (httk.atomistic.storage.records.SymmetryRecord attribute) (httk.atomistic.storage.SymmetryRecord attribute) (httk.atomistic.StructureSymmetry attribute) (httk.atomistic.UnitcellStructureView property)

wyckoff_positions() (in module httk.atomistic) (in module httk.atomistic.symmetry) (in module httk.atomistic.symmetry.wyckoff) wyckoff_sites (httk.atomistic.FundamentalDomainStructure property) (httk.atomistic.models.prototype.Prototype property) (httk.atomistic.models.prototype.prototype.Prototype property) (httk.atomistic.models.structure.asu.FundamentalDomainStructure property) (httk.atomistic.models.structure.FundamentalDomainStructure property) (httk.atomistic.Prototype property) (httk.atomistic.PrototypeRecord attribute) (httk.atomistic.storage.PrototypeRecord attribute) (httk.atomistic.storage.records.PrototypeRecord attribute) WyckoffBranch (class in httk.atomistic.symmetry) (class in httk.atomistic.symmetry.wyckoff) WyckoffOccupation (class in httk.atomistic) (class in httk.atomistic.models.protostructure) (class in httk.atomistic.models.protostructure.occupation) WyckoffOccupationRecord (class in httk.atomistic) (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) WyckoffPosition (class in httk.atomistic) (class in httk.atomistic.symmetry) (class in httk.atomistic.symmetry.wyckoff) WyckoffSite (class in httk.atomistic) (class in httk.atomistic.models.structure) (class in httk.atomistic.models.structure.asu) WyckoffSiteRecord (class in httk.atomistic.storage) (class in httk.atomistic.storage.records) WyckoffSplitPiece (class in httk.atomistic.symmetry.subgroups)

X

xc (httk.atomistic.integrations.vasp.io.outcar.OutcarFile property) (httk.atomistic.integrations.vasp.io.OutcarFile property) xdatcar (httk.atomistic.integrations.vasp.io.outputs.VASPOutputs property) (httk.atomistic.integrations.vasp.io.VASPOutputs property)

XdatcarFile (class in httk.atomistic.integrations.vasp.io) (class in httk.atomistic.integrations.vasp.io.xdatcar) xyz (httk.atomistic.symmetry.subgroups.WyckoffSplitPiece attribute)