Index

A

abstract_formula() (in module httk.atomistic.structureutils) abstract_symbol() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) acos() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) acosh() (in module httk.core.vectors.vectormath) add() (httk.db.filteredcollection.FCMultiDict method) (httk.db.filteredcollection.FilteredCollection method) add_all() (httk.db.filteredcollection.FilteredCollection method) add_ext_citation() (in module httk.core.citation) add_name() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) add_names() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) add_offset() (httk.db.filteredcollection.FilteredCollection method) add_phase() (httk.analysis.matsci.phasediagram.PhaseDiagram method) add_project() (httk.Computation method) (httk.core.computation.Computation method) add_projects() (httk.Computation method) (httk.core.computation.Computation method) add_ref() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) add_refs() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) add_sort() (httk.db.filteredcollection.FilteredCollection method) add_src_citation() (in module httk.core.citation) add_tag() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) add_tags() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method)

added_date (httk.Computation property) (httk.core.computation.Computation property) addsym() (in module httk.external.platon_ext) addsym_spacegroup() (in module httk.external.platon_ext) adornment_chars (httk.httkweb.render_httk.RenderHttk attribute) aflow() (in module httk.external.aflow_ext) alter() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) analysis() (in module httk.external.pyspglib_ext) angles_to_cosangles() (in module httk.atomistic.cellutils) anonymous_formula (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.sites.Sites property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) anonymous_formula() (in module httk.atomistic.sitesutils) anonymous_symbol_to_int() (in module httk.core.basic) anonymous_wyckoff_sequence (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) any_to_fraction() (in module httk.core.vectors.fracmath) apply() (httk.httkweb.templateengine_httk.TemplateEngineHttk method) (httk.httkweb.templateengine_templator.TemplateEngineTemplator method) apply_dist() (in module httk.iface.vasp_if) apply_template() (in module httk.core.template) apply_templates() (in module httk.core.template) argmax() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) argmin() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) arrowplot() (in module httk.graphics.matplotlib.arrowplot) ase_atoms_to_structure() (in module httk.external.ase_glue) ase_read_structure() (in module httk.external.ase_glue) ase_write_struct() (in module httk.external.ase_glue) AseStructureVisualizer (class in httk.atomistic.vis.asestructurevisualizer) asin() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) asinh() (in module httk.core.vectors.vectormath) Assignment (class in httk.atomistic.assignment) Assignments (class in httk.atomistic) (class in httk.atomistic.assignments) atan() (in module httk.core.vectors.vectormath) atan2() (in module httk.core.vectors.vectormath) atanh() (in module httk.core.vectors.vectormath) atomic_number (httk.atomistic.siteassignment.SiteAssignment property) atomic_number() (in module httk.atomistic.data.periodictable) atomic_number_isotope() (in module httk.atomistic.data.periodictable) atomic_numbers (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) (httk.atomistic.siteassignment.SiteAssignment property) atomic_symbol() (in module httk.atomistic.data.periodictable) Author (class in httk) (class in httk.core.reference)

B

basics (httk.db.store.dictstore.DictStore attribute) (httk.db.store.sqlstore.SqlStore attribute) basis (httk.atomistic.cellshape.CellShape property) basis_determinant() (in module httk.atomistic.cellutils) (in module httk.atomistic.structureutils) basis_scale_to_vol() (in module httk.atomistic.structureutils) basis_to_niggli() (in module httk.atomistic.structureutils) basis_to_niggli_and_orientation() (in module httk.atomistic.cellutils) basis_vol_to_scale() (in module httk.atomistic.structureutils) best_rational_in_interval() (in module httk.core.vectors.fracmath) BinaryBooleanOp (class in httk.db.filteredcollection)

BinaryComparison (class in httk.db.filteredcollection) BinaryOp (class in httk.db.filteredcollection) bit() (in module httk.core.ed25519) bonds() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) breath_first_idxs() (in module httk.core.basic) build_cubic_supercell() (in module httk.atomistic.supercellutils) build_ls() (in module httk.core.miniparser) build_orthogonal_supercell() (in module httk.atomistic.supercellutils) build_supercell_old() (in module httk.atomistic.supercellutils) bullet_item_markers (httk.httkweb.render_httk.RenderHttk attribute) BytesIOWrapper (class in httk.httkweb.wsgi)

C

calculate_kpoints() (in module httk.iface.vasp_if) cartesian_to_reduced() (in module httk.atomistic.structureutils) cc (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) cc_formula_parts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) ceil() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) Cell (class in httk.atomistic) (class in httk.atomistic.cell) cell_to_basis() (in module httk.atomistic.cellutils) CellShape (class in httk.atomistic.cellshape) cerr() (in module httk) (in module httk.core.console) chain_vecs() (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method) check_jsonapi_header_requirements() (in module httk.httkweb.jsonapi) check_pid() (in module httk.task.ht_tasks_api) check_symop() (in module httk.atomistic.spacegrouputils) checkvalid() (in module httk.core.ed25519) cif2cell() (in module httk.external.cif2cell_ext) cif_reader_httk_preprocessed() (in module httk.atomistic.atomisticio.structure_cif_io) cif_reader_that_can_only_read_isotropy_cif() (in module httk.atomistic.atomisticio.structure_cif_io) cif_to_sgstructure() (in module httk.external.platon_ext) cif_to_struct() (in module httk.atomistic.atomisticio.structure_cif_io) cif_to_structure_noreduce() (in module httk.external.cif2cell_ext) cif_to_structure_reduce() (in module httk.external.cif2cell_ext) cifdata_to_struct() (in module httk.atomistic.atomisticio.structure_cif_io) clean() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) (httk.atomistic.RepresentativeSites method) (httk.atomistic.representativesites.RepresentativeSites method) (httk.atomistic.RepresentativeStructure method) (httk.atomistic.representativestructure.RepresentativeStructure method) (httk.atomistic.sites.Sites method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) clean_coordgroups_and_assignments() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) cleveropen() (in module httk.core.ioadapters) close() (httk.core.ioadapters.IoAdapterFileAppender method) (httk.core.ioadapters.IoAdapterFilename method) (httk.core.ioadapters.IoAdapterFileReader method) (httk.core.ioadapters.IoAdapterFileWriter method) (httk.core.ioadapters.IoAdapterString method) (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.duck_db.Duckdb.DuckdbCursor method) (httk.db.backend.sqlite.Sqlite method) (httk.db.backend.sqlite.Sqlite.SqliteCursor method) (httk.IoAdapterFileAppender method) (httk.IoAdapterFileReader method) (httk.IoAdapterFileWriter method) (httk.IoAdapterString method) (httk.optimade.httk_execute_query.HttkResults method) Code (class in httk) (class in httk.core.code) CodeRef (class in httk.core.code) CodeTag (class in httk.core.code) Command (class in httk.external.command) commit() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) (httk.db.store.sqlstore.SqlStore method) compare_wavefuncs() (in module httk.atomistic.wavefunctionutils) competing_indices (httk.analysis.matsci.phasediagram.PhaseDiagram property) Compound (class in httk.atomistic) (class in httk.atomistic.compound) CompoundName (class in httk.atomistic.compound) CompoundRef (class in httk.atomistic) (class in httk.atomistic.compound) CompoundStructure (class in httk.atomistic) (class in httk.atomistic.compound) CompoundTag (class in httk.atomistic) (class in httk.atomistic.compound) Computation (class in httk) (class in httk.core.computation) ComputationProject (class in httk) (class in httk.core.computation) ComputationRef (class in httk.core.computation) ComputationRelated (class in httk) (class in httk.core.computation) ComputationRelatedCompound (class in httk.atomistic.compound) ComputationTag (class in httk.core.computation) connections() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) constant_comparison_handler() (in module httk.optimade.optimade_filter_to_httk) constant_set_handler() (in module httk.optimade.optimade_filter_to_httk) constant_stringmatching_handler() (in module httk.optimade.optimade_filter_to_httk) content() (httk.httkweb.render_html.RenderHtml method) (httk.httkweb.render_httk.RenderHttk method) (httk.httkweb.render_md.RenderMd method) (httk.httkweb.render_rst.RenderRst method) coord_system (httk.analysis.matsci.phasediagram.PhaseDiagram property) coordgroups_and_assignments_to_coords_and_occupancies() (in module httk.atomistic.structureutils) coordgroups_and_assignments_to_symbols() (in module httk.atomistic.structureutils) coordgroups_cartesian_to_reduced() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) coordgroups_reduced_rc_to_unitcellsites() (in module httk.atomistic.structureutils) (in module httk.external.ase_glue) (in module httk.external.cif2cell_ext) coordgroups_reduced_to_cartesian() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) (in module httk.atomistic.sitesutils) coordgroups_reduced_to_unitcell() (in module httk.atomistic.sitesutils) coordgroups_reduced_to_unitcell_old() (in module httk.atomistic.sitesutils) coordgroups_reduced_uc_to_representative() (in module httk.atomistic.structureutils) coordgroups_to_coords() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) coords() (httk.analysis.matsci.phasediagram.PhaseDiagram method) coords_and_counts_to_coordgroups() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils)

coords_and_occupancies_to_coordgroups_and_assignments() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) coords_cartesian_to_reduced() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) coords_groupnumber (httk.atomistic.sites.Sites property) coords_reduced_to_cartesian() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) (in module httk.atomistic.sitesutils) coords_to_coordgroups() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) coordswap() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) copy() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) (httk.db.filteredcollection.FCDict method) (httk.db.filteredcollection.FCMultiDict method) copy_template() (in module httk.iface.vasp_if) copysign() (in module httk.core.vectors.vectormath) cos() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) cosh() (in module httk.core.vectors.vectormath) count() (httk.db.filteredcollection.FCSqlite method) (httk.optimade.httk_execute_query.HttkResults method) counts (httk.atomistic.sites.Sites property) cout() (in module httk) (in module httk.core.console) cp() (in module httk.task.ht_tasks_api) create() (httk.analysis.matsci.phasediagram.PhaseDiagram class method) (httk.atomistic.assignment.Assignment class method) (httk.atomistic.Assignments class method) (httk.atomistic.assignments.Assignments class method) (httk.atomistic.Cell class method) (httk.atomistic.cell.Cell class method) (httk.atomistic.cellshape.CellShape class method) (httk.atomistic.Compound class method) (httk.atomistic.compound.Compound class method) (httk.atomistic.compound.CompoundStructure class method) (httk.atomistic.compound.ComputationRelatedCompound class method) (httk.atomistic.CompoundStructure class method) (httk.atomistic.PlaneWaveFunctions class method) (httk.atomistic.RepresentativeSites class method) (httk.atomistic.representativesites.RepresentativeSites class method) (httk.atomistic.RepresentativeStructure class method) (httk.atomistic.representativestructure.RepresentativeStructure class method) (httk.atomistic.results.utils.ElasticTensor class method) (httk.atomistic.results.utils.InitialStructure class method) (httk.atomistic.results.utils.PlaneDependentTensor class method) (httk.atomistic.results.utils.ThirdOrderElasticTensor class method) (httk.atomistic.siteassignment.SiteAssignment class method) (httk.atomistic.sites.Sites class method) (httk.atomistic.spacegroup.Spacegroup class method) (httk.atomistic.Structure class method) (httk.atomistic.structure.Structure class method) (httk.atomistic.StructurePhaseDiagram class method) (httk.atomistic.structurephasediagram.StructurePhaseDiagram class method) (httk.atomistic.structurephasediagram.StructurePhaseDiagramCompetingIndicies class method) (httk.atomistic.UnitcellStructure class method) (httk.atomistic.unitcellstructure.UnitcellStructure class method) (httk.atomistic.wavefunction.PlaneWaveFunctions class method) (httk.Author class method) (httk.Code class method) (httk.Computation class method) (httk.ComputationProject class method) (httk.ComputationRelated class method) (httk.core.code.Code class method) (httk.core.computation.Computation class method) (httk.core.computation.ComputationProject class method) (httk.core.computation.ComputationRelated class method) (httk.core.computation.Result class method) (httk.core.project.Project class method) (httk.core.project.ProjectOwner class method) (httk.core.reference.Author class method) (httk.core.reference.Reference class method) (httk.core.signature.Signature class method) (httk.core.signature.SignatureKey class method) (httk.core.vectors.fracvector.FracScalar class method) (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracScalar class method) (httk.FracVector class method) (httk.Project class method) (httk.Reference class method) (httk.Result class method) (httk.Signature class method) (httk.SignatureKey class method) create_batch_task() (in module httk.task.taskmgr) create_cos() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) create_exp() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) create_fast() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) create_serve_callback() (in module httk.httkweb.serve) create_sin() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) create_table() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) create_tmpdir() (in module httk.core.basic) create_wsgi_application() (in module httk.httkweb.serve) cross() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) crystal_system (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) crystal_system_from_hall() (in module httk.atomistic.spacegrouputils) crystal_system_from_spacegroupnbr() (in module httk.atomistic.spacegrouputils) cubic() (httk.atomistic.supercellutils.StructureSupercellPlugin method) cubic_supercell_transformation() (in module httk.atomistic.supercellutils) cursor() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method)

D

data() (httk.db.filteredcollection.FCDict method) (httk.db.filteredcollection.FCMultiDict method) db_close() (in module httk.db.backend.duck_db) (in module httk.db.backend.sqlite) db_duckdb_close_all() (in module httk.db.backend.duck_db) db_open() (in module httk.db.backend.duck_db) (in module httk.db.backend.sqlite) db_sqlite_close_all() (in module httk.db.backend.sqlite) DeclaredFunction (class in httk.db.filteredcollection) decodeint() (in module httk.core.ed25519) decodepoint() (in module httk.core.ed25519) defaults_publish() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) degrees() (in module httk.core.vectors.vectormath) delay_commit() (httk.db.store.sqlstore.SqlStore method) delete_keyword_line() (in module httk.task.ht_tasks_api) description (httk.db.backend.duck_db.Duckdb.DuckdbCursor property) (httk.db.backend.sqlite.Sqlite.SqliteCursor property)

destroy_tmpdir() (in module httk.core.basic) det() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) determine_optimade_version() (in module httk.optimade.validate) determine_version_data() (in module httk.config.config) DictStore (class in httk.db.store.dictstore) DictStore.Keeper (class in httk.db.store.dictstore) dim (httk.core.vectors.fracvector.FracVector property) (httk.FracVector property) distort() (in module httk.iface.vasp_if) dont_print_citations_at_exit() (in module httk.core.citation) dot() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) Duckdb (class in httk.db.backend.duck_db) Duckdb.DuckdbCursor (class in httk.db.backend.duck_db) duplicate() (httk.db.filteredcollection.FilteredCollection method)

E

e() (in module httk.core.vectors.vectormath) ebnf_unqote() (in module httk.core.miniparser) edwards() (in module httk.core.ed25519) eigenval() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) elastic_config() (in module httk.iface.vasp_if) ElasticTensor (class in httk.atomistic.results.utils) element_wyckoff_sequence (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) encodeint() (in module httk.core.ed25519) encodepoint() (in module httk.core.ed25519) encut (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) ensure_has_cif2cell() (in module httk.external.cif2cell_ext) (in module httk.external.jmol) ensure_has_isotropy() (in module httk.external.isotropy_ext) ensure_has_platon() (in module httk.external.platon_ext) ensure_pymatgen_is_imported() (in module httk.external.pymatgen_glue) ensure_pyspg_is_imported() (in module httk.external.pyspglib_ext) erf() (in module httk.core.vectors.vectormath) erfc() (in module httk.core.vectors.vectormath) ExceptionlessConfig (class in httk.config.config)

execute() (httk.db.backend.duck_db.Duckdb.DuckdbCursor method) (httk.db.backend.sqlite.Sqlite.SqliteCursor method) (httk.httkweb.functionhandler_httk.FunctionHandlerHttk method) execute_and_format() (httk.httkweb.functionhandler_httk.FunctionHandlerHttk method) exp() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) expand_gamma_coeffs() (in module httk.atomistic.wavefunction) expand_gamma_wav() (in module httk.atomistic.wavefunction) expm1() (in module httk.core.vectors.vectormath) expmod() (in module httk.core.ed25519) Expression (class in httk.db.filteredcollection) extbonds() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) extended (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) extensions (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) eye() (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method)

F

fabs() (in module httk.core.vectors.vectormath) factorial() (in module httk.core.vectors.vectormath) false_handler() (in module httk.optimade.optimade_filter_to_httk) fc_checkcontext() (in module httk.db.filteredcollection) fc_eval() (in module httk.db.filteredcollection) fc_get_srctable_context() (in module httk.db.filteredcollection) fc_sql() (in module httk.db.filteredcollection) FCDict (class in httk.db.filteredcollection) FCMultiDict (class in httk.db.filteredcollection) FCMultiSqlite (class in httk.db.filteredcollection) FCSqlite (class in httk.db.filteredcollection) fetch_codependent_data() (httk.db.httkobjdbplugin.HttkObjDbPlugin method) fetchall() (httk.db.backend.duck_db.Duckdb.DuckdbCursor method) (httk.db.backend.sqlite.Sqlite.SqliteCursor method) fetchone() (httk.db.backend.duck_db.Duckdb.DuckdbCursor method) (httk.db.backend.sqlite.Sqlite.SqliteCursor method) filter_hm() (in module httk.atomistic.spacegrouputils) filter_itcnbr_setting() (in module httk.atomistic.spacegrouputils) filter_sf() (in module httk.atomistic.spacegrouputils) filter_symops() (in module httk.atomistic.spacegrouputils) FilteredCollection (class in httk.db.filteredcollection) find_all() (httk.db.storable.Storable class method) find_executable() (in module httk.external.command) find_in_file() (in module httk.task.ht_tasks_api) find_in_remedy_files() (in module httk.task.ht_tasks_api) find_index() (in module httk.atomistic.data.spacegroups) find_loaded_modules() (in module httk.task.ht_tasks_api) find_one() (httk.db.storable.Storable class method) find_symmetry() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) find_type_conversion() (in module httk.task.ht_tasks_api) flatten() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.basic) floor() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) fmod() (in module httk.core.vectors.vectormath) follow_file() (in module httk.task.ht_tasks_api) format_field() (httk.httkweb.templateengine_httk.HttkTemplateFormatter method) format_optimade_error() (in module httk.optimade.error) format_output() (in module httk.optimade.serve) format_value() (in module httk.optimade.optimade_filter_to_httk) formula (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) formula_builder (httk.atomistic.RepresentativeStructure attribute) (httk.atomistic.representativestructure.RepresentativeStructure attribute) (httk.atomistic.UnitcellStructure attribute) (httk.atomistic.unitcellstructure.UnitcellStructure attribute)

formula_counts (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) formula_spaceseparated (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) formula_symbols (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) frac_acos() (in module httk.core.vectors.fracmath) frac_acos_alt() (in module httk.core.vectors.fracmath) frac_acos_old() (in module httk.core.vectors.fracmath) frac_asin() (in module httk.core.vectors.fracmath) frac_atan() (in module httk.core.vectors.fracmath) frac_atan2() (in module httk.core.vectors.fracmath) frac_atan_old() (in module httk.core.vectors.fracmath) frac_cos() (in module httk.core.vectors.fracmath) frac_exp() (in module httk.core.vectors.fracmath) frac_exp_old() (in module httk.core.vectors.fracmath) frac_log() (in module httk.core.vectors.fracmath) frac_log10() (in module httk.core.vectors.fracmath) frac_log_old() (in module httk.core.vectors.fracmath) frac_pi() (in module httk.core.vectors.fracmath) frac_pi_old() (in module httk.core.vectors.fracmath) frac_sin() (in module httk.core.vectors.fracmath) frac_sin_old() (in module httk.core.vectors.fracmath) frac_sqrt() (in module httk.core.vectors.fracmath) frac_sqrt_old() (in module httk.core.vectors.fracmath) frac_tan() (in module httk.core.vectors.fracmath) FracScalar (class in httk) (class in httk.core.vectors.fracvector) fraction_from_continued_fraction() (in module httk.core.vectors.fracmath) FracVector (class in httk) (class in httk.core.vectors.fracvector) frexp() (in module httk.core.vectors.vectormath) from_Atoms() (httk.external.ase_glue.StructureAsePlugin class method) from_floats() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) from_FracVector() (httk.core.vectors.mutablefracvector.MutableFracVector class method) (httk.MutableFracVector class method) from_tuple() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) fsum() (in module httk.core.vectors.vectormath) Function (class in httk.db.filteredcollection) function() (httk.db.filteredcollection.FCDict method) (httk.db.filteredcollection.FCSqlite method) FunctionHandlerHttk (class in httk.httkweb.functionhandler_httk)

G

gamma() (in module httk.core.vectors.vectormath) gamma_half (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) ged_prestacked() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) ged_stackedinsert() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) gen_gvecs() (in module httk.atomistic.wavefunction) gen_kgrid() (in module httk.atomistic.wavefunction) general() (httk.atomistic.supercellutils.StructureSupercellPlugin method) generate_base_endpoint_reply() (in module httk.optimade.info_endpoint) generate_entry_endpoint_reply() (in module httk.optimade.entry_endpoint) generate_entry_info_endpoint_reply() (in module httk.optimade.info_endpoint) generate_fake_potentials() (in module httk.iface.gulp_if) generate_fake_potentials_try2() (in module httk.iface.gulp_if) generate_info_endpoint_reply() (in module httk.optimade.info_endpoint) generate_keys() (in module httk.core.crypto) generate_links_endpoint_reply() (in module httk.optimade.info_endpoint) generate_meta() (in module httk.optimade.meta) generate_single_entry_endpoint_reply() (in module httk.optimade.entry_endpoint) generate_versions_endpoint_reply() (in module httk.optimade.info_endpoint) get() (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) get_append() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_axes_standard_order_transform() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) get_bashlike_date() (in module httk.task.ht_tasks_api) get_cartesian_coordgroups() (httk.atomistic.sites.Sites method) get_cartesian_coords() (httk.atomistic.sites.Sites method) get_codependent_data() (httk.core.httkobject.HttkObject method) (httk.HttkObject method) get_computation_info() (in module httk.iface.vasp_if) get_continued_fraction() (in module httk.core.vectors.fracmath) get_crypto_signature() (in module httk.core.crypto) get_dependency_filenames() (httk.httkweb.functionhandler_httk.FunctionHandlerHttk method) (httk.httkweb.templateengine_httk.TemplateEngineHttk method) (httk.httkweb.templateengine_templator.TemplateEngineTemplator method) get_dist_matrix() (in module httk.iface.vasp_if) get_elastic_constants() (in module httk.iface.vasp_if) get_extend() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_extensions() (httk.atomistic.assignment.Assignment method) (httk.atomistic.siteassignment.SiteAssignment method) get_field() (httk.httkweb.templateengine_httk.HttkTemplateFormatter method) get_gvecs() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) get_hall() (in module httk.atomistic.spacegrouputils) get_hm_setting() (in module httk.atomistic.spacegrouputils) get_insert() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_itcnbr_setting() (in module httk.atomistic.spacegrouputils) get_magmom() (in module httk.iface.vasp_if) get_magnetizations() (in module httk.iface.vasp_if) get_names() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) get_nonstandard_hall() (in module httk.atomistic.spacegrouputils) get_normalized() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) get_normalized_longestvec() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method)

get_phasediagram() (httk.atomistic.StructurePhaseDiagram method) (httk.atomistic.structurephasediagram.StructurePhaseDiagram method) get_plws() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) get_prepend() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_prextend() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_primitive_basis_transform() (in module httk.atomistic.structureutils) get_primitive_to_conventional_basis_transform() (in module httk.atomistic.cellutils) get_projects() (httk.Computation method) (httk.core.computation.Computation method) get_proper_hm_symbol() (in module httk.atomistic.data.spacegroups) get_pseudopotential() (in module httk.iface.vasp_if) get_refs() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) get_row() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) get_rows() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) get_srctable_context() (httk.db.filteredcollection.Expression method) get_stacked() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.vector.Vector method) (httk.FracVector method) get_stidy_spacegroup() (in module httk.iface.platon_if) get_symops() (in module httk.atomistic.spacegrouputils) get_symops_strs() (in module httk.atomistic.spacegrouputils) get_symopshash() (in module httk.atomistic.spacegrouputils) get_tag() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) get_tags() (httk.atomistic.Compound method) (httk.atomistic.compound.Compound method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.Code method) (httk.Computation method) (httk.core.code.Code method) (httk.core.computation.Computation method) (httk.core.project.Project method) (httk.Project method) get_uc_sites() (httk.atomistic.RepresentativeSites method) (httk.atomistic.representativesites.RepresentativeSites method) get_val() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) get_wavr() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) get_weight() (httk.atomistic.assignment.Assignment method) gulp() (in module httk.external.gulp_ext)

H

H() (in module httk.core.ed25519) hall_symbol (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) handle_data() (httk.httkweb.app_curses.MyHTMLParser method) handle_endtag() (httk.httkweb.app_curses.MyHTMLParser method) handle_startendtag() (httk.httkweb.app_curses.MyHTMLParser method) handle_starttag() (httk.httkweb.app_curses.MyHTMLParser method) has_any() (httk.db.filteredcollection.Expression method) has_inv_any() (httk.db.filteredcollection.Expression method) has_inv_only() (httk.db.filteredcollection.Expression method) has_only() (httk.db.filteredcollection.Expression method) has_rc_repr (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) has_uc_repr (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) hexhash (httk.core.httkobject.HttkObject property) (httk.HttkObject property) hexhash_ioa() (in module httk.core.crypto) hexhash_str() (in module httk.core.crypto) Hint() (in module httk.core.ed25519) HT_FILE_MATCH() (in module httk.task.ht_tasks_api) HT_FIND_NBR_NODES() (in module httk.task.ht_tasks_api) HT_PATH_PREFIX() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_EXEC() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_MV() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_RUNLOG_APPEND() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_RUNLOG_HEADLINE() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_RUNLOG_NOTE() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_END() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_END_BROKEN() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_END_FINISHED() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_END_NEXT() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_END_SUBTASKS() (in module httk.task.ht_tasks_api) HT_TASK_ATOMIC_SECTION_START() (in module httk.task.ht_tasks_api) HT_TASK_BROKEN() (in module httk.task.ht_tasks_api) HT_TASK_CLEANUP() (in module httk.task.ht_tasks_api) HT_TASK_COMPRESS() (in module httk.task.ht_tasks_api) HT_TASK_FINISHED() (in module httk.task.ht_tasks_api) HT_TASK_INIT() (in module httk.task.ht_tasks_api) HT_TASK_LOG() (in module httk.task.ht_tasks_api) HT_TASK_NEXT() (in module httk.task.ht_tasks_api) HT_TASK_RUN_CONTROLLED() (in module httk.task.ht_tasks_api) HT_TASK_SET_PRIORITY() (in module httk.task.ht_tasks_api) HT_TASK_STORE_VAR() (in module httk.task.ht_tasks_api) HT_TASK_SUBTASKS() (in module httk.task.ht_tasks_api) httk module httk.analysis module httk.analysis.matsci module httk.analysis.matsci.phasediagram module httk.analysis.matsci.vis module httk.analysis.matsci.vis.matplotlibphasediagramvisualizer module httk.analysis.matsci.vis.phasediagramvisualizerplugin module httk.atomistic module httk.atomistic.assignment module httk.atomistic.assignments module httk.atomistic.atomisticio module httk.atomistic.atomisticio.structure_cif_io module httk.atomistic.atomisticio.structure_io module httk.atomistic.atomisticio.structureioplugin module httk.atomistic.atomisticio.wavefunction_io module httk.atomistic.cell module httk.atomistic.cellshape module httk.atomistic.cellutils module httk.atomistic.cli module httk.atomistic.compound module httk.atomistic.data module httk.atomistic.data.periodictable module httk.atomistic.data.spacegroups module httk.atomistic.formulautils module httk.atomistic.representativesites module httk.atomistic.representativestructure module httk.atomistic.results module httk.atomistic.results.aimdresult module httk.atomistic.results.elasticresult module httk.atomistic.results.relaxedcellresult module httk.atomistic.results.totalenergyresult module httk.atomistic.results.utils module httk.atomistic.siteassignment module httk.atomistic.sites module httk.atomistic.sitesutils module httk.atomistic.spacegroup module httk.atomistic.spacegrouputils module httk.atomistic.structure module httk.atomistic.structurephasediagram module httk.atomistic.structureutils module httk.atomistic.supercellutils module httk.atomistic.unitcellsites module httk.atomistic.unitcellstructure module httk.atomistic.vis module httk.atomistic.vis.asestructurevisualizer module httk.atomistic.vis.jmolstructurevisualizer module httk.atomistic.vis.structurephasediagramvisualizerplugin module httk.atomistic.vis.structurevisualizerplugin module httk.atomistic.wavefunction module httk.atomistic.wavefunctionutils module httk.cli module httk.config module httk.config.config module httk.core module httk.core.basic module httk.core.citation module httk.core.code module httk.core.computation module httk.core.console module httk.core.crypto module httk.core.ed25519 module httk.core.geometry module httk.core.httkobject module httk.core.ioadapters module httk.core.miniparser module httk.core.project module httk.core.reference module httk.core.signature module httk.core.template module httk.core.vectors module httk.core.vectors.fracmath module httk.core.vectors.fracvector module httk.core.vectors.mutablefracvector module httk.core.vectors.vector module httk.core.vectors.vectormath module httk.db module httk.db.backend module httk.db.backend.duck_db module httk.db.backend.sqlite module httk.db.filteredcollection module httk.db.httkobjdbplugin module

httk.db.storable module httk.db.store module httk.db.store.dictstore module httk.db.store.sqlstore module httk.db.store.trivialstore module httk.external module httk.external.aflow_ext module httk.external.ase_ext module httk.external.ase_glue module httk.external.cif2cell_ext module httk.external.command module httk.external.docutils_ext module httk.external.duckdb_ext module httk.external.gulp_ext module httk.external.isotropy_ext module httk.external.jmol module httk.external.matplotlib_ext module httk.external.numpy_ext module httk.external.platon_ext module httk.external.pymatgen_ext module httk.external.pymatgen_glue module httk.external.pyspglib_ext module httk.external.subimport module httk.external.webpy_ext module httk.graphics module httk.graphics.matplotlib module httk.graphics.matplotlib.arrowplot module httk.graphics.matplotlib.polygonplot module httk.httkio module httk.httkio.cif module httk.httkio.load module httk.httkio.save module httk.httkweb module httk.httkweb.app_curses module httk.httkweb.app_qt5 module httk.httkweb.functionhandler_httk module httk.httkweb.helpers module httk.httkweb.jsonapi module httk.httkweb.publish module httk.httkweb.render_html module httk.httkweb.render_httk module httk.httkweb.render_md module httk.httkweb.render_rst module httk.httkweb.serve module httk.httkweb.templateengine_httk module httk.httkweb.templateengine_templator module httk.httkweb.webgenerator module httk.httkweb.webserver module httk.httkweb.wsgi module httk.iface module httk.iface.ase_if module httk.iface.cif2cell_if module httk.iface.gulp_if module httk.iface.isotropy_if module httk.iface.jmol_if module httk.iface.openbabel_if_notstable module httk.iface.platon_if module httk.iface.spglib_if module httk.iface.vasp_if module httk.optimade module httk.optimade.entry_endpoint module httk.optimade.error module httk.optimade.httk_entries module httk.optimade.httk_execute_query module httk.optimade.info_endpoint module httk.optimade.meta module httk.optimade.optimade_entries module httk.optimade.optimade_filter_to_httk module httk.optimade.parse_optimade_filter module httk.optimade.process module httk.optimade.serve module httk.optimade.validate module httk.optimade.validation module httk.optimade.validation.all module httk.optimade.validation.base_info module httk.optimade.validation.entry module httk.optimade.validation.exception module httk.optimade.validation.headers module httk.optimade.validation.request module httk.optimade.validation.response module httk.optimade.versions module httk.task module httk.task.ht_tasks_api module httk.task.reader module httk.task.taskmgr module httk.task.vasptools module httk.versioning module httk_execute_query() (in module httk.optimade.httk_execute_query) httk_typed_init() (in module httk) (in module httk.core.httkobject) httk_typed_init_delayed() (in module httk) (in module httk.core.httkobject) httk_typed_property() (in module httk) (in module httk.core.httkobject) httk_typed_property_delayed() (in module httk) (in module httk.core.httkobject) httk_typed_property_resolve() (in module httk.core.httkobject) HttkObjDbPlugin (class in httk.db.httkobjdbplugin) HttkObject (class in httk) (class in httk.core.httkobject) HttkPlugin (class in httk) (class in httk.core.httkobject) HttkPluginPlaceholder (class in httk) (class in httk.core.httkobject) HttkPluginWrapper (class in httk) (class in httk.core.httkobject) HttkResults (class in httk.optimade.httk_execute_query) HttkTemplateFormatter (class in httk.httkweb.templateengine_httk) HttkTypedProperty (class in httk.core.httkobject) hull_competing_indices (httk.analysis.matsci.phasediagram.PhaseDiagram property) hull_competing_phase_lines() (httk.analysis.matsci.phasediagram.PhaseDiagram method) hull_distances (httk.analysis.matsci.phasediagram.PhaseDiagram property) hull_indices (httk.analysis.matsci.phasediagram.PhaseDiagram property) hull_point_coords() (httk.analysis.matsci.phasediagram.PhaseDiagram method) hull_points() (httk.analysis.matsci.phasediagram.PhaseDiagram method) hull_to_interior_competing_phase_lines() (httk.analysis.matsci.phasediagram.PhaseDiagram method) hull_z() (in module httk.core.geometry) hypot() (in module httk.core.vectors.vectormath)

I

identify() (in module httk.httkweb.helpers) ignore_close_tags (httk.httkweb.app_curses.MyHTMLParser attribute) ignore_content (httk.httkweb.app_curses.MyHTMLParser attribute) import_from_legacy_cgi() (in module httk.core.basic) initialize() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) initialize_optimade_parser() (in module httk.optimade.parse_optimade_filter) InitialStructure (class in httk.atomistic.results.utils) inmap() (in module httk.core.vectors.mutablefracvector) insert() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) insert_row() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) instantiate_from_store() (in module httk.db.filteredcollection) int_to_anonymous_symbol() (in module httk.core.basic) integer_sqrt() (in module httk.core.vectors.fracmath) interior_competing_phase_lines() (httk.analysis.matsci.phasediagram.PhaseDiagram method) interior_point_coords() (httk.analysis.matsci.phasediagram.PhaseDiagram method) internal_coordgroups_reduced_rc_to_unitcellsites() (in module httk.atomistic.structureutils) inv() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.ed25519) invalidate() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) io (httk.atomistic.Structure attribute) (httk.atomistic.structure.Structure attribute) IoAdapterFileAppender (class in httk) (class in httk.core.ioadapters)

IoAdapterFilename (class in httk.core.ioadapters) IoAdapterFileReader (class in httk) (class in httk.core.ioadapters) IoAdapterFileWriter (class in httk) (class in httk.core.ioadapters) IoAdapterString (class in httk) (class in httk.core.ioadapters) IoAdapterStringList (class in httk) (class in httk.core.ioadapters) is_any_part_of_cube_inside_cell() (in module httk.core.geometry) is_dualmagnetic() (in module httk.iface.vasp_if) is_gamma (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) is_in() (httk.db.filteredcollection.Expression method) is_point_inside() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) is_point_inside_cell() (in module httk.core.geometry) is_point_inside_tetra() (in module httk.core.geometry) is_string() (in module httk.core.vectors.fracmath) is_unary() (in module httk.core.basic) isanyinf() (in module httk.core.vectors.vectormath) isanynan() (in module httk.core.vectors.vectormath) isinf() (in module httk.core.vectors.vectormath) isnan() (in module httk.core.vectors.vectormath) isoncurve() (in module httk.core.ed25519) isotropy() (in module httk.external.isotropy_ext)

J

JmolStructureVisualizer (class in httk.atomistic.vis.jmolstructurevisualizer)

JsonapiError

K

known_unknown_handler() (in module httk.optimade.optimade_filter_to_httk)

kpoints (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property)

L

lattice_symbol (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) lattice_symbol_from_hall() (in module httk.atomistic.spacegrouputils) lattice_system (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) lattice_system_from_hall() (in module httk.atomistic.spacegrouputils) lattice_system_from_lengths_and_cosangles() (in module httk.atomistic.cellutils) lattice_system_from_niggli() (in module httk.atomistic.cellutils) lattice_type_from_hall() (in module httk.atomistic.spacegrouputils) ldexp() (in module httk.core.vectors.vectormath) left_punctuation_chars (httk.httkweb.render_httk.RenderHttk attribute) lengths_and_angles_to_niggli() (in module httk.atomistic.cellutils) lengths_and_cosangles_to_conventional_basis() (in module httk.atomistic.cellutils) lengths_and_cosangles_to_niggli() (in module httk.atomistic.cellutils) lengths_angles_to_niggli() (in module httk.atomistic.structureutils) lengthsqr() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method)

lexer() (in module httk.core.miniparser) lgamma() (in module httk.core.vectors.vectormath) like() (httk.db.filteredcollection.Expression method) limit_denominator() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) line_coords() (httk.analysis.matsci.phasediagram.PhaseDiagram method) list_set_slice() (in module httk.core.vectors.mutablefracvector) list_slice() (in module httk.core.vectors.mutablefracvector) load() (httk.atomistic.atomisticio.structureioplugin.StructureIoPlugin class method) (in module httk) (in module httk.httkio.load) load_struct() (in module httk.atomistic.atomisticio.structure_io) load_wavefunc() (in module httk.atomistic.atomisticio.wavefunction_io) log() (in module httk.core.vectors.vectormath) log10() (in module httk.core.vectors.vectormath) log1p() (in module httk.core.vectors.vectormath) logger() (in module httk.core.miniparser) LogVerbosity (class in httk.core.miniparser)

M

magnetization_recurse() (in module httk.iface.vasp_if) main() (in module httk.atomistic.assignment) (in module httk.atomistic.assignments) (in module httk.atomistic.cell) (in module httk.atomistic.cellshape) (in module httk.atomistic.cellutils) (in module httk.atomistic.cli) (in module httk.atomistic.compound) (in module httk.atomistic.representativesites) (in module httk.atomistic.representativestructure) (in module httk.atomistic.siteassignment) (in module httk.atomistic.sites) (in module httk.atomistic.sitesutils) (in module httk.atomistic.spacegroup) (in module httk.atomistic.spacegrouputils) (in module httk.atomistic.structure) (in module httk.atomistic.structurephasediagram) (in module httk.atomistic.structureutils) (in module httk.atomistic.unitcellsites) (in module httk.cli) (in module httk.core.basic) (in module httk.core.code) (in module httk.core.computation) (in module httk.core.crypto) (in module httk.core.ed25519) (in module httk.core.ioadapters) (in module httk.core.project) (in module httk.core.reference) (in module httk.core.signature) (in module httk.core.vectors.fracmath) (in module httk.core.vectors.mutablefracvector) (in module httk.core.vectors.vector) (in module httk.core.vectors.vectormath) (in module httk.external.jmol) (in module httk.httkio.cif) (in module httk.task.reader) make_id() (httk.httkweb.render_httk.RenderHttk method) maketrans_() (in module httk.httkio.cif) manifest_dir() (in module httk.core.crypto) material_id (httk.atomistic.results.utils.MaterialId property) MaterialId (class in httk.atomistic.results.utils) MatplotlibPhaseDiagramVisualizer (class in httk.analysis.matsci.vis.matplotlibphasediagramvisualizer) matrix (httk.atomistic.results.utils.ElasticTensor property) matrix() (httk.atomistic.results.utils.PlaneDependentTensor method) (httk.atomistic.results.utils.ThirdOrderElasticTensor method) max() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) meshgrid() (in module httk.atomistic.wavefunction) metadata() (httk.httkweb.render_html.RenderHtml method) (httk.httkweb.render_httk.RenderHttk method) (httk.httkweb.render_md.RenderMd method) (httk.httkweb.render_rst.RenderRst method) Method (class in httk.atomistic.results.utils) MethodDescriptions (class in httk.atomistic.results.utils) metric_product() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) metric_to_niggli() (in module httk.atomistic.cellutils) (in module httk.atomistic.structureutils) micro_pyawk() (in module httk.core.basic) min() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) mkdir_p() (in module httk.core.basic) modf() (in module httk.core.vectors.vectormath) modify_structure() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) module httk httk.analysis httk.analysis.matsci httk.analysis.matsci.phasediagram httk.analysis.matsci.vis httk.analysis.matsci.vis.matplotlibphasediagramvisualizer httk.analysis.matsci.vis.phasediagramvisualizerplugin httk.atomistic httk.atomistic.assignment httk.atomistic.assignments httk.atomistic.atomisticio httk.atomistic.atomisticio.structure_cif_io httk.atomistic.atomisticio.structure_io httk.atomistic.atomisticio.structureioplugin httk.atomistic.atomisticio.wavefunction_io httk.atomistic.cell httk.atomistic.cellshape httk.atomistic.cellutils httk.atomistic.cli httk.atomistic.compound httk.atomistic.data httk.atomistic.data.periodictable httk.atomistic.data.spacegroups httk.atomistic.formulautils httk.atomistic.representativesites httk.atomistic.representativestructure httk.atomistic.results httk.atomistic.results.aimdresult httk.atomistic.results.elasticresult httk.atomistic.results.relaxedcellresult httk.atomistic.results.totalenergyresult httk.atomistic.results.utils httk.atomistic.siteassignment httk.atomistic.sites httk.atomistic.sitesutils httk.atomistic.spacegroup httk.atomistic.spacegrouputils httk.atomistic.structure httk.atomistic.structurephasediagram httk.atomistic.structureutils httk.atomistic.supercellutils httk.atomistic.unitcellsites httk.atomistic.unitcellstructure httk.atomistic.vis httk.atomistic.vis.asestructurevisualizer httk.atomistic.vis.jmolstructurevisualizer httk.atomistic.vis.structurephasediagramvisualizerplugin httk.atomistic.vis.structurevisualizerplugin httk.atomistic.wavefunction httk.atomistic.wavefunctionutils httk.cli httk.config httk.config.config httk.core httk.core.basic httk.core.citation httk.core.code httk.core.computation httk.core.console httk.core.crypto httk.core.ed25519 httk.core.geometry httk.core.httkobject httk.core.ioadapters httk.core.miniparser httk.core.project httk.core.reference httk.core.signature httk.core.template httk.core.vectors httk.core.vectors.fracmath httk.core.vectors.fracvector httk.core.vectors.mutablefracvector httk.core.vectors.vector httk.core.vectors.vectormath httk.db httk.db.backend httk.db.backend.duck_db httk.db.backend.sqlite httk.db.filteredcollection httk.db.httkobjdbplugin httk.db.storable httk.db.store httk.db.store.dictstore httk.db.store.sqlstore httk.db.store.trivialstore httk.external httk.external.aflow_ext httk.external.ase_ext httk.external.ase_glue httk.external.cif2cell_ext httk.external.command httk.external.docutils_ext httk.external.duckdb_ext httk.external.gulp_ext httk.external.isotropy_ext httk.external.jmol httk.external.matplotlib_ext httk.external.numpy_ext httk.external.platon_ext httk.external.pymatgen_ext httk.external.pymatgen_glue httk.external.pyspglib_ext httk.external.subimport httk.external.webpy_ext httk.graphics httk.graphics.matplotlib httk.graphics.matplotlib.arrowplot httk.graphics.matplotlib.polygonplot httk.httkio httk.httkio.cif httk.httkio.load httk.httkio.save httk.httkweb httk.httkweb.app_curses httk.httkweb.app_qt5 httk.httkweb.functionhandler_httk httk.httkweb.helpers httk.httkweb.jsonapi httk.httkweb.publish httk.httkweb.render_html httk.httkweb.render_httk httk.httkweb.render_md httk.httkweb.render_rst httk.httkweb.serve httk.httkweb.templateengine_httk httk.httkweb.templateengine_templator httk.httkweb.webgenerator httk.httkweb.webserver httk.httkweb.wsgi httk.iface httk.iface.ase_if httk.iface.cif2cell_if httk.iface.gulp_if httk.iface.isotropy_if httk.iface.jmol_if httk.iface.openbabel_if_notstable httk.iface.platon_if httk.iface.spglib_if httk.iface.vasp_if httk.optimade httk.optimade.entry_endpoint httk.optimade.error httk.optimade.httk_entries httk.optimade.httk_execute_query httk.optimade.info_endpoint httk.optimade.meta httk.optimade.optimade_entries httk.optimade.optimade_filter_to_httk httk.optimade.parse_optimade_filter httk.optimade.process httk.optimade.serve httk.optimade.validate httk.optimade.validation httk.optimade.validation.all httk.optimade.validation.base_info httk.optimade.validation.entry httk.optimade.validation.exception httk.optimade.validation.headers httk.optimade.validation.request httk.optimade.validation.response httk.optimade.versions httk.task httk.task.ht_tasks_api httk.task.reader httk.task.taskmgr httk.task.vasptools httk.versioning

module_version() (in module httk.task.ht_tasks_api) most_common_mass() (in module httk.atomistic.data.periodictable) mul() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) MutableFracVector (class in httk) (class in httk.core.vectors.mutablefracvector) MutableVector (class in httk.core.vectors.vector) mv() (in module httk.task.ht_tasks_api) MyHTMLParser (class in httk.httkweb.app_curses)

N

name (httk.external.ase_glue.StructureAsePlugin attribute) nargmax() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) nargmin() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) nbands (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) nested_inmap() (httk.core.vectors.mutablefracvector.MutableFracVector static method) (httk.MutableFracVector static method) nested_inmap_list() (in module httk.core.vectors.mutablefracvector) nested_map() (httk.core.vectors.fracvector.FracVector static method) (httk.core.vectors.mutablefracvector.MutableFracVector static method) (httk.FracVector static method) (httk.MutableFracVector static method) nested_map_fractions() (httk.core.vectors.fracvector.FracVector static method) (httk.core.vectors.mutablefracvector.MutableFracVector static method) (httk.FracVector static method) (httk.MutableFracVector static method) nested_map_fractions_list() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) nested_map_fractions_tuple() (in module httk.core.vectors.fracvector) nested_map_list() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) nested_map_tuple() (in module httk.core.vectors.fracvector) nested_reduce() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) nested_reduce_fractions() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) nested_reduce_levels() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) nested_split() (in module httk.core.basic) new() (httk.db.storable.TrivialStore method) (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) (httk.db.store.trivialstore.TrivialStore method) new_from() (httk.atomistic.results.aimdresult.Result_AIMDResult class method) (httk.atomistic.results.elasticresult.Result_ElasticResult class method) (httk.core.httkobject.HttkObject class method) (httk.HttkObject class method) next() (httk.core.basic.rewindable_iterator method) (httk.optimade.httk_execute_query.HttkResults method)

niggli_scale_to_vol() (in module httk.atomistic.cellutils) (in module httk.atomistic.structureutils) niggli_to_basis() (in module httk.atomistic.cellutils) (in module httk.atomistic.structureutils) niggli_to_cell_old() (in module httk.atomistic.structureutils) niggli_to_conventional_basis() (in module httk.atomistic.cellutils) niggli_to_lengths_and_angles() (in module httk.atomistic.cellutils) niggli_to_lengths_and_trigangles() (in module httk.atomistic.cellutils) niggli_to_lengths_angles() (in module httk.atomistic.structureutils) niggli_to_metric() (in module httk.atomistic.cellutils) (in module httk.atomistic.structureutils) niggli_vol_to_scale() (in module httk.atomistic.structureutils) nkpts (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) nom (httk.core.vectors.fracvector.FracVector property) (httk.FracVector property) normalization_longestvec_scale (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) normalization_scale (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) normalize() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) normalize_half() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) normalized_formula() (in module httk.atomistic.structureutils) normalized_formula_parts() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) nplanewaves (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) nspins (httk.atomistic.PlaneWaveFunctions property) (httk.atomistic.wavefunction.PlaneWaveFunctions property) number (httk.atomistic.spacegroup.Spacegroup property) number_and_setting (httk.atomistic.spacegroup.Spacegroup property) number_handler() (in module httk.optimade.optimade_filter_to_httk) number_of_elements (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) numpy_quickhull_2d() (in module httk.core.geometry)

O

occupation() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) occupations_and_coords_to_assignments_and_coordgroups() (in module httk.atomistic.structureutils) open_url() (httk.httkweb.app_curses.WebviewCurses method) optimade_filter_to_httk() (in module httk.optimade.optimade_filter_to_httk) optimade_filter_to_httk_recurse() (in module httk.optimade.optimade_filter_to_httk) optimade_parse_tree_to_ojf() (in module httk.optimade.parse_optimade_filter) optimade_parse_tree_to_ojf_recurse() (in module httk.optimade.parse_optimade_filter) OptimadeError

option_list_characters (httk.httkweb.render_httk.RenderHttk attribute) orthogonal() (httk.atomistic.supercellutils.StructureSupercellPlugin method) orthogonal_supercell_transformation() (in module httk.atomistic.supercellutils) other_point_coords() (httk.analysis.matsci.phasediagram.PhaseDiagram method) other_tests() (in module httk.core.vectors.fracvector) out_to_cif() (in module httk.iface.isotropy_if) out_to_struct() (in module httk.iface.cif2cell_if) OutcarReader (class in httk.iface.vasp_if) output() (httk.db.filteredcollection.FilteredCollection method) (httk.httkweb.wsgi.WsgiApplication method)

P

Page (class in httk.httkweb.webgenerator) params() (httk.analysis.matsci.vis.phasediagramvisualizerplugin.PhaseDiagramVisualizerPlugin method) (httk.atomistic.vis.structurevisualizerplugin.StructureVisualizerPlugin method) parse() (httk.iface.vasp_if.OutcarReader method) parse_optimade_filter() (in module httk.optimade.parse_optimade_filter) parse_optimade_filter_raw() (in module httk.optimade.parse_optimade_filter) parse_parexpr() (in module httk.core.basic) parser() (in module httk.core.miniparser) ParserError ParserGrammarError ParserInternalError ParserSyntaxError pbc (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) pbc_to_nonperiodic_vecs() (in module httk.atomistic.sitesutils) pc (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_a (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_alpha (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_b (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_beta (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_c (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_counts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_formula_parts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_gamma (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_nbr_atoms (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) pc_volume (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) periodicity_to_pbc() (in module httk.atomistic.sitesutils) phase_lines (httk.analysis.matsci.phasediagram.PhaseDiagram property) PhaseDiagram (class in httk.analysis.matsci.phasediagram) PhaseDiagramVisualizerPlugin (class in httk.analysis.matsci.vis.phasediagramvisualizerplugin) pi() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) (in module httk.core.vectors.vectormath) PlaneDependentTensor (class in httk.atomistic.results.utils)

PlaneWaveFunctions (class in httk.atomistic) (class in httk.atomistic.wavefunction) platon() (in module httk.external.platon_ext) platon_lis_to_struct_broken() (in module httk.iface.platon_if) platon_lis_to_struct_broken2() (in module httk.iface.platon_if) platon_sites_to_styin() (in module httk.iface.platon_if) platon_styin_to_sgstruct() (in module httk.iface.platon_if) platon_styout_to_sgstruct() (in module httk.iface.platon_if) platon_styout_to_structure() (in module httk.iface.platon_if) plugin_init() (httk.analysis.matsci.vis.phasediagramvisualizerplugin.PhaseDiagramVisualizerPlugin method) (httk.atomistic.atomisticio.structureioplugin.StructureIoPlugin method) (httk.atomistic.formulautils.StructureFormulaPlugin method) (httk.atomistic.supercellutils.StructureSupercellPlugin method) (httk.atomistic.vis.structurephasediagramvisualizerplugin.StructurePhaseDiagramVisualizerPlugin method) (httk.atomistic.vis.structurevisualizerplugin.StructureVisualizerPlugin method) (httk.db.httkobjdbplugin.HttkObjDbPlugin method) (httk.external.ase_glue.StructureAsePlugin method) pmg_struct_to_spglib_tuple() (in module httk.external.pymatgen_glue) pmg_struct_to_structure() (in module httk.external.pymatgen_glue) PolygonPlot (class in httk.graphics.matplotlib.polygonplot) polyhedra() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) poscar_to_strs() (in module httk.iface.vasp_if) poscar_to_structure() (in module httk.iface.vasp_if) postconnect() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) pow() (in module httk.core.vectors.vectormath) preconnect() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) prepare_single_run() (in module httk.iface.vasp_if) primitive() (in module httk.external.pyspglib_ext) primitive_from_conventional_cell() (in module httk.external.ase_glue) print_citations() (in module httk.core.citation) print_citations_at_exit() (in module httk.core.citation) print_python_info() (in module httk.task.ht_tasks_api) process() (in module httk.optimade.process) process_init() (in module httk.optimade.process) Project (class in httk) (class in httk.core.project) ProjectOwner (class in httk.core.project) ProjectRef (class in httk) (class in httk.core.project) ProjectTag (class in httk) (class in httk.core.project) prototype_formula() (in module httk.atomistic.structureutils) publickey() (in module httk.core.ed25519) publish() (in module httk.httkweb.publish) put() (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) puts() (httk.db.store.dictstore.DictStore method) (httk.db.store.dictstore.DictStore.Keeper method) (httk.db.store.sqlstore.SqlStore method) (httk.db.store.sqlstore.SqlStore.Keeper method)

Q

query() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method)

R

radians() (in module httk.core.vectors.vectormath) random() (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method) ratio (httk.atomistic.siteassignment.SiteAssignment property) ratios (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) (httk.atomistic.siteassignment.SiteAssignment property) ratioslist (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) rc (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_a (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_alpha (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_b (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_basis (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_beta (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_c (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_cartesian_coordgroups (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_cartesian_coords (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_cartesian_occupationscoords (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_cell_orientation (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_counts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_gamma (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_lengths_and_angles (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_nbr_atoms (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_occupancies (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_occupationssymbols (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_reduced_coordgroups (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) rc_reduced_coords (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property)

rc_structure_to_symbols_and_scaled_positions() (in module httk.iface.ase_if) rc_volume (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) re_line_matches() (in module httk.task.ht_tasks_api) read_cif() (in module httk.httkio.cif) read_config() (in module httk.config.config) (in module httk.httkweb.helpers) read_keys() (in module httk.core.crypto) read_manifest() (in module httk.task.reader) read_outcar() (in module httk.iface.vasp_if) read_plws() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) read_wavecar() (in module httk.iface.vasp_if) reader() (in module httk.task.reader) readstruct() (in module httk.iface.openbabel_if_notstable) rearrange() (httk.atomistic.PlaneWaveFunctions method) (httk.atomistic.wavefunction.PlaneWaveFunctions method) receive() (httk.external.command.Command method) reciprocal() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) reduce_by_symops() (in module httk.atomistic.spacegrouputils) reduce_std_coeffs() (in module httk.atomistic.wavefunction) reduced_coordgroups (httk.atomistic.sites.Sites property) reduced_coordgroups_to_input() (in module httk.iface.isotropy_if) reduced_coords (httk.atomistic.sites.Sites property) reduced_to_cartesian() (in module httk.atomistic.structureutils) Reference (class in httk) (class in httk.core.reference) refresh() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) remove_file_or_folder() (in module httk.task.ht_tasks_api) render_page() (in module httk.httkweb.app_curses) RenderHtml (class in httk.httkweb.render_html) RenderHttk (class in httk.httkweb.render_httk) RenderMd (class in httk.httkweb.render_md) RenderRst (class in httk.httkweb.render_rst) repeat() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) RepresentativeSites (class in httk.atomistic) (class in httk.atomistic.representativesites) RepresentativeStructure (class in httk.atomistic) (class in httk.atomistic.representativestructure) request() (in module httk.optimade.validation.request) RequestError reset() (httk.db.filteredcollection.FilteredCollection method) Result (class in httk) (class in httk.core.computation) Result_AIMDResult (class in httk.atomistic.results.aimdresult) Result_ElasticResult (class in httk.atomistic.results.elasticresult) Result_RelaxedCellResult (class in httk.atomistic.results.relaxedcellresult) Result_TotalEnergyResult (class in httk.atomistic.results.totalenergyresult) retrieve() (httk.db.storable.TrivialStore method) (httk.db.store.dictstore.DictStore method) (httk.db.store.sqlstore.SqlStore method) (httk.db.store.trivialstore.TrivialStore method) (httk.httkweb.webgenerator.WebGenerator method) rewind() (httk.core.basic.rewindable_iterator method) rewindable_iterator (class in httk.core.basic) right_punctuation_chars (httk.httkweb.render_httk.RenderHttk attribute) rollback() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) rotate() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) rotation_matrix() (in module httk.iface.vasp_if) rst_light_html_renderer() (httk.httkweb.render_httk.RenderHttk method) rst_light_parse_textstyle() (httk.httkweb.render_httk.RenderHttk method) rst_light_parser() (httk.httkweb.render_httk.RenderHttk method) run() (httk.external.command.Command method) (in module httk.external.jmol) (in module httk.optimade.validation.all) run_alot() (in module httk.core.vectors.fracmath) run_app() (in module httk.httkweb.app_qt5)

S

save() (httk.atomistic.atomisticio.structureioplugin.StructureIoPlugin method) (httk.db.store.sqlstore.SqlStore method) (in module httk) (in module httk.httkio.save) save_and_quit() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) save_struct() (in module httk.atomistic.atomisticio.structure_io) save_vesta() (in module httk.iface.vasp_if) save_wavefunc() (in module httk.atomistic.atomisticio.wavefunction_io) Scalar (class in httk.core.vectors.vector) scalarmult() (in module httk.core.ed25519) scale_to_vol() (in module httk.atomistic.cellutils) scaling() (httk.atomistic.Cell method) (httk.atomistic.cell.Cell method) (httk.atomistic.cellshape.CellShape method) scaling_to_volume() (in module httk.atomistic.cellutils) searcher() (httk.db.store.sqlstore.SqlStore method) send() (httk.external.command.Command method) serve() (in module httk.httkweb.serve) (in module httk.optimade.serve) set_common_denom() (httk.core.vectors.fracvector.FracVector class method) (httk.FracVector class method) set_defaults() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) set_denominator() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) set_handler() (in module httk.optimade.optimade_filter_to_httk) set_hull_data() (httk.analysis.matsci.phasediagram.PhaseDiagram method) set_inv() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_limit() (httk.db.filteredcollection.FilteredCollection method) set_mp_key() (in module httk.external.pymatgen_glue) set_negative() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_normalize() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_normalize_half() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_set_denominator() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_simplify() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) set_T() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) setup() (in module httk.httkweb.helpers) setup_phasediagram() (in module httk.atomistic.structurephasediagram) setup_template_helpers() (in module httk.httkweb.helpers) sha256file() (in module httk.core.crypto) shape (httk.atomistic.results.utils.PlaneDependentTensor property) (httk.atomistic.results.utils.ThirdOrderElasticTensor property) show() (httk.analysis.matsci.vis.matplotlibphasediagramvisualizer.MatplotlibPhaseDiagramVisualizer method) (httk.analysis.matsci.vis.phasediagramvisualizerplugin.PhaseDiagramVisualizerPlugin method) (httk.atomistic.vis.asestructurevisualizer.AseStructureVisualizer method) (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) (httk.atomistic.vis.structurephasediagramvisualizerplugin.StructurePhaseDiagramVisualizerPlugin method) (httk.atomistic.vis.structurevisualizerplugin.StructureVisualizerPlugin method) (in module httk.external.gulp_ext) sign() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) Signature (class in httk) (class in httk.core.signature) signature() (in module httk.core.ed25519) SignatureKey (class in httk) (class in httk.core.signature) simplex_le_solver() (in module httk.core.geometry) simplify() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) simplify_fast() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) sin() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) sinh() (in module httk.core.vectors.vectormath) SiteAssignment (class in httk.atomistic.siteassignment) Sites (class in httk.atomistic.sites) sites_tidy() (in module httk.atomistic.sitesutils) sites_to_platon() (in module httk.iface.platon_if) sort_coordgroups() (in module httk.atomistic.sitesutils) (in module httk.atomistic.structureutils) Spacegroup (class in httk.atomistic.spacegroup) spacegroup (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) spacegroup_filter() (in module httk.atomistic.spacegrouputils) spacegroup_filter_specific() (in module httk.atomistic.spacegrouputils) spacegroup_get_hall() (in module httk.atomistic.data.spacegroups) (in module httk.atomistic.spacegrouputils) spacegroup_get_hm() (in module httk.atomistic.data.spacegroups) (in module httk.atomistic.spacegrouputils) spacegroup_get_number() (in module httk.atomistic.data.spacegroups) (in module httk.atomistic.spacegrouputils) spacegroup_get_number_and_setting() (in module httk.atomistic.data.spacegroups) (in module httk.atomistic.spacegrouputils) spacegroup_get_number_of_settings() (in module httk.atomistic.data.spacegroups) spacegroup_get_schoenflies() (in module httk.atomistic.data.spacegroups) (in module httk.atomistic.spacegrouputils) spacegroup_number (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) spacegroup_number_and_setting (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property)

spacegroup_parse() (in module httk.atomistic.spacegrouputils) spglib_out_to_struct() (in module httk.iface.spglib_if) spin() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) split_chars_strip_comments() (in module httk.core.miniparser) split_content() (httk.httkweb.render_httk.RenderHttk method) sql() (httk.db.filteredcollection.FCSqlite method) sql_count() (httk.db.filteredcollection.FCSqlite method) sql_query() (httk.db.filteredcollection.FCSqlite method) Sqlite (class in httk.db.backend.sqlite) Sqlite.SqliteCursor (class in httk.db.backend.sqlite) SqlStore (class in httk.db.store.sqlstore) SqlStore.Keeper (class in httk.db.store.sqlstore) sqrt() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (in module httk.core.vectors.vectormath) stack_vecs() (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method) standard_order_axes_transform() (in module httk.atomistic.cellutils) standard_primitive() (in module httk.external.aflow_ext) start() (httk.external.command.Command method) (in module httk.external.jmol) startup() (in module httk.httkweb.webserver) stdin (httk.external.command.Command property) stop() (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) (httk.external.command.Command method) Storable (class in httk.db.storable) storable_init() (httk.db.storable.Storable method) storable_props() (in module httk.db.storable) storable_types() (in module httk.db.storable) store() (httk.db.httkobjdbplugin.HttkObjDbPlugin method) store_codependent_data() (httk.db.httkobjdbplugin.HttkObjDbPlugin method) store_table() (httk.db.filteredcollection.FCSqlite method) (httk.db.filteredcollection.FilteredCollection method) string (httk.core.ioadapters.IoAdapterString property) (httk.IoAdapterString property) string_handler() (in module httk.optimade.optimade_filter_to_httk) string_to_val_and_delta() (in module httk.core.vectors.fracmath) stringmatching_handler() (in module httk.optimade.optimade_filter_to_httk) struct_process_with_isotropy() (in module httk.external.isotropy_ext) struct_process_with_spglig() (in module httk.external.pyspglib_ext) struct_to_cif() (in module httk.atomistic.atomisticio.structure_cif_io) struct_to_cif_httk_simplified() (in module httk.atomistic.atomisticio.structure_cif_io) struct_to_cifdata() (in module httk.atomistic.atomisticio.structure_cif_io) struct_to_input() (in module httk.iface.isotropy_if) Structure (class in httk.atomistic) (class in httk.atomistic.structure) structure_addsym_and_tidy() (in module httk.external.platon_ext) structure_features_length_handler() (in module httk.optimade.optimade_filter_to_httk) structure_features_set_handler() (in module httk.optimade.optimade_filter_to_httk) structure_reduced_coordgroups_to_representative() (in module httk.atomistic.sitesutils) structure_reduced_uc_to_representative() (in module httk.atomistic.structureutils) structure_tidy() (in module httk.atomistic.structureutils) (in module httk.external.platon_ext) structure_tidy_old() (in module httk.external.platon_ext) structure_to_ase_atoms() (in module httk.external.ase_glue) structure_to_comment() (in module httk.iface.vasp_if) structure_to_gulp() (in module httk.iface.gulp_if) structure_to_jmol() (in module httk.iface.jmol_if) structure_to_p1structure() (in module httk.atomistic.structureutils) structure_to_platon() (in module httk.iface.platon_if) structure_to_pmg_struct() (in module httk.external.pymatgen_glue) structure_to_poscar() (in module httk.iface.vasp_if) structure_to_sgstructure() (in module httk.atomistic.structureutils) (in module httk.external.platon_ext) structure_to_spglib_atoms() (in module httk.external.pyspglib_ext) StructureAsePlugin (class in httk.external.ase_glue) StructureFormulaPlugin (class in httk.atomistic.formulautils) StructureIoPlugin (class in httk.atomistic.atomisticio.structureioplugin) StructurePhaseDiagram (class in httk.atomistic) (class in httk.atomistic.structurephasediagram) StructurePhaseDiagramCompetingIndicies (class in httk.atomistic.structurephasediagram) StructurePhaseDiagramVisualizerPlugin (class in httk.atomistic.vis.structurephasediagramvisualizerplugin) StructureRef (class in httk.atomistic) (class in httk.atomistic.structure) StructureSupercellPlugin (class in httk.atomistic.supercellutils) StructureTag (class in httk.atomistic) (class in httk.atomistic.structure) StructureVisualizerPlugin (class in httk.atomistic.vis.structurevisualizerplugin) subdata() (httk.db.filteredcollection.FCMultiDict method) submit_reader() (in module httk.task.reader) submodule_import_external() (in module httk.external.subimport) subtable() (httk.db.filteredcollection.FCSqlite method) supercell (httk.atomistic.Structure attribute) (httk.atomistic.structure.Structure attribute) (httk.atomistic.UnitcellStructure attribute) (httk.atomistic.unitcellstructure.UnitcellStructure attribute) symbol (httk.atomistic.assignment.Assignment property) (httk.atomistic.siteassignment.SiteAssignment property) symbollists (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) symbols (httk.atomistic.Assignments property) (httk.atomistic.assignments.Assignments property) (httk.atomistic.siteassignment.SiteAssignment property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) symopshash() (in module httk.atomistic.spacegrouputils) symopsmatrix() (in module httk.atomistic.spacegrouputils) symopstuple() (in module httk.atomistic.spacegrouputils)

T

T() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) table() (httk.db.filteredcollection.FCSqlite method) table_exists() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) TableOrColumn (class in httk.db.filteredcollection) tan() (in module httk.core.vectors.vectormath) tanh() (in module httk.core.vectors.vectormath) TemplateEngineHttk (class in httk.httkweb.templateengine_httk) TemplateEngineTemplator (class in httk.httkweb.templateengine_templator) text() (httk.httkweb.app_curses.MyHTMLParser method) ThirdOrderElasticTensor (class in httk.atomistic.results.utils) tidy() (httk.atomistic.RepresentativeSites method) (httk.atomistic.representativesites.RepresentativeSites method) (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) timestamp_handler() (in module httk.optimade.optimade_filter_to_httk) to() (httk.core.httkobject.HttkObject method) (httk.HttkObject method) to_Atoms() (httk.external.ase_glue.StructureAsePlugin method) to_basis() (httk.atomistic.Assignments method) (httk.atomistic.assignments.Assignments method) (httk.atomistic.siteassignment.SiteAssignment method) to_float() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_floats() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_fraction() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_fractions() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_FracVector() (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.MutableFracVector method) to_int() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_ints() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_real_wave() (in module httk.atomistic.wavefunction) to_string() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method)

to_strings() (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) to_tuple() (httk.core.httkobject.HttkObject method) (httk.core.vectors.fracvector.FracVector method) (httk.FracVector method) (httk.HttkObject method) total_number_of_atoms (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) (httk.atomistic.sites.Sites property) (httk.atomistic.UnitcellSites property) (httk.atomistic.unitcellsites.UnitcellSites property) touch() (in module httk.task.ht_tasks_api) transform() (httk.atomistic.Structure method) (httk.atomistic.structure.Structure method) (httk.atomistic.UnitcellStructure method) (httk.atomistic.unitcellstructure.UnitcellStructure method) (in module httk.atomistic.structureutils) translate_coords() (httk.graphics.matplotlib.polygonplot.PolygonPlot method) TranslatorError trivial_symmetry_reduce() (in module httk.atomistic.spacegrouputils) TrivialStore (class in httk.db.storable) (class in httk.db.store.trivialstore) trivialstore (httk.db.storable.Storable attribute) true_handler() (in module httk.optimade.optimade_filter_to_httk) trunc() (in module httk.core.vectors.vectormath) tuple_eye() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) tuple_index() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) tuple_random() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) tuple_slice() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) tuple_to_hexhash() (in module httk.core.crypto) tuple_to_str() (in module httk.core.basic) (in module httk.core.crypto) tuple_zeros() (in module httk.core.vectors.fracvector) (in module httk.core.vectors.vector) types() (httk.core.httkobject.HttkObject class method) (httk.HttkObject class method)

U

uc (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_a (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_alpha (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_b (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_basis (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_beta (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_c (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_cartesian_coordgroups (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_cartesian_coords (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_cartesian_occupationscoords (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_cell (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_cell_orientation (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_counts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_formula (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_formula_counts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_formula_parts (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_formula_symbols (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_gamma (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_lengths_and_angles (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_nbr_atoms (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_occupancies (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_occupationssymbols (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_reduced_coordgroups (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property)

uc_reduced_coordgroups_process_with_isotropy() (in module httk.external.isotropy_ext) uc_reduced_coordgroups_process_with_spglib_TODO() (in module httk.external.pyspglib_ext) uc_reduced_coords (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_reduced_occupationscoords (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_sites (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) uc_structure_to_symbols_and_scaled_positions() (in module httk.iface.ase_if) uc_volume (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) uc_volume_per_atom (httk.atomistic.RepresentativeStructure property) (httk.atomistic.representativestructure.RepresentativeStructure property) (httk.atomistic.UnitcellStructure property) (httk.atomistic.unitcellstructure.UnitcellStructure property) UnaryBooleanOp (class in httk.db.filteredcollection) UnitcellSites (class in httk.atomistic) (class in httk.atomistic.unitcellsites) UnitcellStructure (class in httk.atomistic) (class in httk.atomistic.unitcellstructure) unittests() (in module httk.core.vectors.fracvector) universal_opener() (in module httk.core.ioadapters) unknown_comparison_handler() (in module httk.optimade.optimade_filter_to_httk) unknown_has_handler() (in module httk.optimade.optimade_filter_to_httk) unknown_length_handler() (in module httk.optimade.optimade_filter_to_httk) unknown_stringmatching_handler() (in module httk.optimade.optimade_filter_to_httk) unknown_unknown_handler() (in module httk.optimade.optimade_filter_to_httk) UnquotedStr (class in httk.httkweb.helpers) update() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) update_metadata() (httk.httkweb.webgenerator.Page method) update_row() (httk.db.backend.duck_db.Duckdb method) (httk.db.backend.sqlite.Sqlite method) use() (httk.atomistic.assignment.Assignment class method) (httk.atomistic.Assignments class method) (httk.atomistic.assignments.Assignments class method) (httk.atomistic.Cell class method) (httk.atomistic.cell.Cell class method) (httk.atomistic.RepresentativeStructure class method) (httk.atomistic.representativestructure.RepresentativeStructure class method) (httk.atomistic.results.utils.InitialStructure class method) (httk.atomistic.siteassignment.SiteAssignment class method) (httk.atomistic.sites.Sites class method) (httk.atomistic.Structure class method) (httk.atomistic.structure.Structure class method) (httk.atomistic.UnitcellStructure class method) (httk.atomistic.unitcellstructure.UnitcellStructure class method) (httk.core.httkobject.HttkObject class method) (httk.core.ioadapters.IoAdapterFileAppender class method) (httk.core.ioadapters.IoAdapterFilename class method) (httk.core.ioadapters.IoAdapterFileReader class method) (httk.core.ioadapters.IoAdapterFileWriter class method) (httk.core.ioadapters.IoAdapterString class method) (httk.core.ioadapters.IoAdapterStringList class method) (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.mutablefracvector.MutableFracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method) (httk.HttkObject class method) (httk.IoAdapterFileAppender class method) (httk.IoAdapterFileReader class method) (httk.IoAdapterFileWriter class method) (httk.IoAdapterString class method) (httk.IoAdapterStringList class method) (httk.MutableFracVector class method)

V

val_to_tuple() (in module httk.atomistic.spacegrouputils) validate() (httk.core.vectors.fracvector.FracVector method) (httk.core.vectors.mutablefracvector.MutableFracVector method) (httk.FracVector method) (httk.MutableFracVector method) validate_base_info() (in module httk.optimade.validation.base_info) validate_base_info_request() (in module httk.optimade.validation.base_info) validate_headers() (in module httk.optimade.validation.headers) validate_optimade_request() (in module httk.optimade.validate) validate_response() (in module httk.optimade.validation.response) validate_response_request() (in module httk.optimade.validation.response) validate_single_entry_request() (in module httk.optimade.validation.entry) variable() (httk.db.filteredcollection.FilteredCollection method) (httk.db.storable.Storable class method) VASP_CHECK_AND_FIX_POSCAR() (in module httk.task.vasptools) VASP_CHECK_PATH_LENGTH() (in module httk.task.vasptools) VASP_CLEAN_OUTCAR() (in module httk.task.vasptools) VASP_CONTCAR_TO_POSCAR() (in module httk.task.vasptools) VASP_GET_ENERGY() (in module httk.task.vasptools) VASP_GET_TAG() (in module httk.task.vasptools) VASP_INPUTS_ADJUST() (in module httk.task.vasptools) VASP_INPUTS_FIX_ERROR() (in module httk.task.vasptools) VASP_KPOINTSLINE() (in module httk.task.vasptools)

VASP_MAGMOMLINE() (in module httk.task.vasptools) VASP_NBANDSLINE() (in module httk.task.vasptools) VASP_OSZICAR_CHECKER() (in module httk.task.vasptools) VASP_OUTCAR_CHECKER() (in module httk.task.vasptools) VASP_POTCAR_SUMMARY() (in module httk.task.vasptools) VASP_PRECLEAN() (in module httk.task.vasptools) VASP_PREPARE_CALC() (in module httk.task.vasptools) VASP_PREPARE_INCAR() (in module httk.task.vasptools) VASP_PREPARE_KPOINTS() (in module httk.task.vasptools) VASP_PREPARE_POTCAR() (in module httk.task.vasptools) VASP_RUN_CONTROLLED() (in module httk.task.vasptools) VASP_SET_TAG() (in module httk.task.vasptools) VASP_STDOUT_CHECKER() (in module httk.task.vasptools) Vector (class in httk.core.vectors.vector) verify_crytpo_signature() (in module httk.core.crypto) verify_crytpo_signature_old() (in module httk.core.crypto) vformat() (httk.httkweb.templateengine_httk.HttkTemplateFormatter method) vis (httk.analysis.matsci.phasediagram.PhaseDiagram attribute) vol_to_scale() (in module httk.atomistic.cellutils) volume (httk.atomistic.Cell property) (httk.atomistic.cell.Cell property) volume_per_atom (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property)

W

wait() (httk.analysis.matsci.vis.phasediagramvisualizerplugin.PhaseDiagramVisualizerPlugin method) (httk.atomistic.vis.asestructurevisualizer.AseStructureVisualizer method) (httk.atomistic.vis.jmolstructurevisualizer.JmolStructureVisualizer method) (httk.atomistic.vis.structurevisualizerplugin.StructureVisualizerPlugin method) wait_finish() (httk.external.command.Command method) WebError WebGenerator (class in httk.httkweb.webgenerator) WebviewCurses (class in httk.httkweb.app_curses) write_cif() (in module httk.httkio.cif) write_generic_kpoints_file() (in module httk.iface.vasp_if) write_kpoints_file() (in module httk.iface.vasp_if)

write_poscar() (in module httk.iface.vasp_if) write_wavecar() (in module httk.iface.vasp_if) wsgi_get_request() (httk.httkweb.wsgi.WsgiApplication method) WsgiApplication (class in httk.httkweb.wsgi) wyckoff_sequence (httk.atomistic.Compound property) (httk.atomistic.compound.Compound property) (httk.atomistic.RepresentativeSites property) (httk.atomistic.representativesites.RepresentativeSites property) (httk.atomistic.Structure property) (httk.atomistic.structure.Structure property) wyckoff_symbol_matcher() (in module httk.atomistic.spacegrouputils)

X

xrecover() (in module httk.core.ed25519)

Z

zdecompressor() (in module httk.core.ioadapters) zeros() (httk.core.vectors.fracvector.FracVector class method) (httk.core.vectors.vector.Vector class method) (httk.FracVector class method)