Index

Symbols

--batch_size <batch_size> nomad-admin-ops-similarity-ingest command line option --calcs nomad-admin-uploads-stop command line option --calculations nomad-admin-uploads-ls command line option --cleanup nomad-client-synchdb command line option --code <code> nomad-admin-index-materials command line option nomad-admin-uploads command line option --cumulate nomad-client-statistics-plot command line option --dbfile <dbfile> nomad-client-synchdb command line option --debug nomad-admin-run-app command line option --dir <input_dir> nomad-admin-ops-similarity-update command line option --do-download nomad-client-synchdb command line option --do-publish nomad-client-synchdb command line option --do-upload nomad-client-synchdb command line option --dry nomad-admin-clean command line option nomad-admin-index-materials command line option nomad-admin-lift-embargo command line option nomad-admin-uploads-prepare-migration command line option nomad-admin-uploads-quarantine-raw-files command line option nomad-client-mirror command line option --errors nomad-client-statistics-plot command line option --failure nomad-admin-uploads-reset command line option --file-pattern <file_pattern> nomad-admin-uploads-quarantine-raw-files command line option --files-only nomad-client-mirror command line option --force nomad-admin-clean command line option nomad-admin-uploads-prepare-migration command line option --geometries nomad-client-statistics-table command line option --host <host> nomad-admin-ops-nginx-conf command line option --html nomad-client-statistics-table command line option --i-am-really-sure nomad-admin-reset command line option --ids nomad-admin-uploads-ls command line option --in <input_path> nomad-admin-ops-similarity-ingest command line option --json nomad-admin-uploads-ls command line option --kill nomad-admin-uploads-stop command line option --label <label> nomad-admin-uploads-prepare-migration command line option --link nomad-client-mirror command line option --mainfile <mainfile> nomad-client-local command line option --matches-only nomad-admin-ops-prototypes-update command line option --max-n-query <max_n_query> nomad-admin-ops-springer-update command line option --migration <migration> nomad-client-mirror command line option --minimum <minimum> nomad-client-statistics-plot command line option --mongo-db <mongo_db> nomad-admin-migrate command line option --move nomad-client-mirror command line option --name <name> nomad-client-upload command line option --no-celery nomad-admin-uploads-stop command line option --no-server nomad-admin-ops-nginx-conf command line option --no-ssl-verify nomad-client command line option --no-token nomad-client command line option --nomadfile <nomadfile> nomad-client-synchdb command line option --not-strict nomad-client-local command line option nomad-parse command line option --offline nomad-client-upload command line option --open-access nomad-client-statistics-plot command line option --out <out> nomad-admin-ops-similarity-update command line option --outdated nomad-admin-uploads command line option --outfile <outfile> nomad-client-synchdb command line option --override nomad-client-local command line option --parallel <parallel> nomad-admin-lift-embargo command line option nomad-admin-uploads-index command line option nomad-admin-uploads-re-pack command line option nomad-admin-uploads-re-process command line option nomad-client-synchdb command line option --parser <parser> nomad-parse command line option --password <password> nomad-client command line option --port <port> nomad-admin-ops-nginx-conf command line option --power <power> nomad-client-statistics-plot command line option --prefix <prefix> nomad-admin-ops-nginx-conf command line option --processing nomad-admin-uploads command line option --processing-failure nomad-admin-uploads command line option --processing-failure-calcs nomad-admin-uploads command line option --processing-failure-uploads nomad-admin-uploads command line option --processing-incomplete nomad-admin-uploads command line option

--processing-incomplete-calcs nomad-admin-uploads command line option --processing-incomplete-uploads nomad-admin-uploads command line option --processing-necessary nomad-admin-uploads command line option --public-path <public_path> nomad-client-statistics-table command line option --publish nomad-client-upload command line option --publish <publish> nomad-admin-uploads-edit command line option --published nomad-admin-uploads command line option --query-mongo nomad-admin-uploads command line option --quiet nomad-admin-uploads-prepare-migration command line option --remove nomad-admin-reset command line option --replace nomad-client-mirror command line option --reprocess-running nomad-admin-uploads-re-process command line option --restore nomad-admin-ops-dump command line option --retry-time <retry_time> nomad-admin-ops-springer-update command line option --save <save> nomad-client-statistics-plot command line option --server nomad-admin-ops-nginx-conf command line option --show-archive nomad-client-local command line option nomad-parse command line option --show-metadata nomad-client-local command line option nomad-parse command line option --skip-calcs nomad-admin-clean command line option --skip-doi nomad-client-integrationtests command line option --skip-es nomad-admin-clean command line option nomad-admin-entries-rm command line option nomad-admin-uploads-rm command line option nomad-client-mirror command line option --skip-files nomad-admin-uploads-rm command line option nomad-client-mirror command line option --skip-fs nomad-admin-clean command line option --skip-mirror nomad-client-integrationtests command line option --skip-mongo nomad-admin-entries-rm command line option nomad-admin-uploads-rm command line option --skip-normalizers nomad-client-local command line option nomad-parse command line option --skip-parsers nomad-client-integrationtests command line option --skip-publish nomad-client-integrationtests command line option --source <source> nomad-admin-index-materials command line option --source-mapping <source_mapping> nomad-client-mirror command line option --staging nomad-client-mirror command line option --staging-too nomad-admin-clean command line option --success nomad-admin-uploads-reset command line option --target-mapping <target_mapping> nomad-client-mirror command line option --threads <threads> nomad-admin-index-materials command line option --title <title> nomad-client-statistics-plot command line option --total nomad-client-statistics-plot command line option --transformer <transformer> nomad-admin-uploads-index command line option --unindexed nomad-admin-uploads command line option --unpublish nomad-admin-uploads-edit command line option --unpublished nomad-admin-uploads command line option --upload-ids nomad-admin-uploads-prepare-migration command line option --url <url> nomad-client command line option --user <user> nomad-admin-uploads command line option nomad-client command line option --verbose nomad-admin-ops-similarity-ingest command line option nomad-admin-ops-similarity-update command line option --with-calcs nomad-admin-uploads-reset command line option --with-chaos <with_chaos> nomad-admin-run-app command line option --x-axis <x_axis> nomad-client-statistics-plot command line option --y-axis <y_axis> nomad-client-statistics-plot command line option --zero-complete-time nomad-admin-reset-processing command line option -c nomad-admin-uploads-ls command line option -d nomad-admin-ops-similarity-update command line option -f nomad-admin-uploads-prepare-migration command line option -i nomad-admin-ops-similarity-ingest command line option -n nomad-client command line option -n <n> nomad-admin-index-materials command line option -o nomad-admin-ops-similarity-update command line option -q nomad-admin-uploads-prepare-migration command line option -u nomad-client command line option -w nomad-client command line option

_

__init__() (nomad.client.ArchiveQuery method), [1] (nomad.config.NomadConfig method) (nomad.files.ArchiveBasedStagingUploadFiles method) (nomad.files.DirectoryObject method) (nomad.files.PathObject method) (nomad.files.PublicUploadFiles method) (nomad.files.PublicUploadFilesBasedStagingUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method) (nomad.infrastructure.Keycloak method) (nomad.metainfo.Definition method) (nomad.metainfo.DeriveError method) (nomad.metainfo.Environment method) (nomad.metainfo.MEnum method) (nomad.metainfo.MetainfoError method) (nomad.metainfo.MetainfoReferenceError method) (nomad.metainfo.MProxy method) (nomad.metainfo.MResource method) (nomad.metainfo.MSection method) (nomad.metainfo.Package method) (nomad.metainfo.Quantity method) (nomad.metainfo.Section method) (nomad.metainfo.SubSection method) (nomad.parsing.BrokenParser method) (nomad.parsing.ChaosParser method) (nomad.parsing.EmptyParser method) (nomad.parsing.GenerateRandomParser method) (nomad.parsing.MatchingParser method) (nomad.parsing.MissingParser method) (nomad.parsing.Parser method), [1] (nomad.parsing.TemplateParser method) (nomad.processing.base.Proc method) (nomad.processing.data.Calc method) (nomad.processing.data.Upload method) (nomad.search.SearchRequest method)

A

a (nomad.datamodel.encyclopedia.LatticeParameters attribute) add_metadata_file() (nomad.files.PublicUploadFiles method) add_rawfiles() (nomad.files.ArchiveBasedStagingUploadFiles method) (nomad.files.PublicUploadFilesBasedStagingUploadFiles method) (nomad.files.StagingUploadFiles method) add_user() (nomad.infrastructure.Keycloak method) aliases (nomad.metainfo.Definition attribute) all_aliases (nomad.metainfo.Section attribute) all_base_sections (nomad.metainfo.Section attribute) all_calcs() (nomad.processing.data.Upload method) all_definitions (nomad.metainfo.Package attribute) all_properties (nomad.metainfo.Section attribute) all_quantities (nomad.metainfo.Section attribute) all_sub_sections (nomad.metainfo.Section attribute) all_sub_sections_by_section (nomad.metainfo.Section attribute) alpha (nomad.datamodel.encyclopedia.LatticeParameters attribute) AlreadyExists

always_restricted() (in module nomad.files) apply_domain_metadata() (nomad.datamodel.dft.DFTMetadata method) (nomad.datamodel.ems.EMSMetadata method) (nomad.datamodel.EntryMetadata method) apply_entry_metadata() (nomad.processing.data.Calc method) apply_user_metadata() (nomad.datamodel.EntryMetadata method) archive_file_object() (nomad.files.StagingUploadFiles method) ArchiveBasedStagingUploadFiles (class in nomad.files) ArchiveQuery (class in nomad.client), [1] archiving() (nomad.processing.data.Calc method) atom_labels (nomad.datamodel.encyclopedia.IdealizedStructure attribute) atom_positions (nomad.datamodel.encyclopedia.IdealizedStructure attribute) atomic_density (nomad.datamodel.encyclopedia.Properties attribute) atoms (nomad.datamodel.EntryMetadata attribute) auth() (nomad.infrastructure.Keycloak method) authentication (nomad.client.ArchiveQuery attribute), [1] AuthenticationRequiredError authors (nomad.datamodel.EntryMetadata attribute)

B

b (nomad.datamodel.encyclopedia.LatticeParameters attribute) band_gap (nomad.datamodel.encyclopedia.Properties attribute) band_gap_direct (nomad.datamodel.encyclopedia.Properties attribute) band_structure_electronic() (nomad.datamodel.dft.DFTMetadata method) band_structure_phonon() (nomad.datamodel.dft.DFTMetadata method) base_sections (nomad.metainfo.Section attribute)

basicauth() (nomad.infrastructure.Keycloak method) basis_set (nomad.datamodel.dft.DFTMetadata attribute) beta (nomad.datamodel.encyclopedia.LatticeParameters attribute) bravais_lattice (nomad.datamodel.encyclopedia.Bulk attribute) BrokenParser (class in nomad.parsing) Bulk (class in nomad.datamodel.encyclopedia) bulk (nomad.datamodel.encyclopedia.Material attribute)

C

c (nomad.datamodel.encyclopedia.LatticeParameters attribute) cached (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) Calc (class in nomad.processing.data) Calc.DoesNotExist Calc.MultipleObjectsReturned calc_files() (nomad.files.StagingUploadFiles method) calc_hash (nomad.datamodel.EntryMetadata attribute), [1] calc_hash() (nomad.files.StagingUploadFiles method) CALC_ID nomad-client-local command line option calc_id (nomad.datamodel.EntryMetadata attribute), [1] (nomad.processing.data.Calc attribute), [1] calc_id() (nomad.files.StagingUploadFiles method) calcs() (nomad.processing.data.Upload property) Calculation (class in nomad.datamodel.encyclopedia) calculation (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) calculation_type (nomad.datamodel.encyclopedia.Calculation attribute) cartesian_site_positions (nomad.datamodel.OptimadeEntry attribute) categories (nomad.metainfo.Definition attribute) category_definitions (nomad.metainfo.Package attribute) cell_volume (nomad.datamodel.encyclopedia.IdealizedStructure attribute) ChaosParser (class in nomad.parsing) check_join() (nomad.processing.data.Upload method) chemical (nomad.datamodel.ems.EMSMetadata attribute) chemical_formula_anonymous (nomad.datamodel.OptimadeEntry attribute)

chemical_formula_descriptive (nomad.datamodel.OptimadeEntry attribute) chemical_formula_hill (nomad.datamodel.OptimadeEntry attribute) chemical_formula_reduced (nomad.datamodel.OptimadeEntry attribute) cleanup() (nomad.processing.data.Upload method) close() (nomad.files.PublicUploadFiles method) (nomad.files.UploadFiles method) coauthors (nomad.datamodel.EntryMetadata attribute), [1] code_name (nomad.datamodel.dft.DFTMetadata attribute) code_name_from_parser() (nomad.datamodel.dft.DFTMetadata method) code_version (nomad.datamodel.dft.DFTMetadata attribute) comment (nomad.datamodel.EntryMetadata attribute), [1] complete_time (nomad.processing.base.Proc attribute) compound_type (nomad.datamodel.dft.DFTMetadata attribute) compress_and_set_metadata() (nomad.processing.data.Upload method) constraints (nomad.metainfo.Section attribute) copytree() (in module nomad.files) core_electron_treatment (nomad.datamodel.encyclopedia.Method attribute) create() (nomad.doi.DOI static method) (nomad.processing.data.Upload class method) create_draft() (nomad.doi.DOI method) create_metadata() (nomad.processing.data.Calc method) create_time (nomad.doi.DOI attribute) (nomad.processing.base.Proc attribute) created (nomad.datamodel.Dataset attribute) (nomad.datamodel.User attribute) crystal_system (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.encyclopedia.Bulk attribute) current_process (nomad.processing.base.Proc attribute) current_task (nomad.processing.base.Proc attribute)

D

data_type (nomad.datamodel.ems.EMSMetadata attribute) Dataset (class in nomad.datamodel) dataset_id (nomad.datamodel.Dataset attribute) dataset_type (nomad.datamodel.Dataset attribute) datasets (nomad.datamodel.EntryMetadata attribute), [1] DataType (class in nomad.metainfo) date_histogram() (nomad.search.SearchRequest method) DB_NAME nomad-client-synchdb command line option default (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) Definition (class in nomad.metainfo) delete() (nomad.doi.DOI method) (nomad.files.PathObject method) (nomad.files.StagingUploadFiles method) (nomad.processing.data.Upload method) delete_entry() (in module nomad.search) delete_upload() (in module nomad.search) (nomad.processing.data.Upload method) delete_upload_local() (nomad.processing.data.Upload method)

deprecated (nomad.metainfo.Definition attribute) derived (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) DeriveError (class in nomad.metainfo) description (nomad.metainfo.Definition attribute) deserialize() (nomad.metainfo.DataType method) dft (nomad.datamodel.EntryMetadata attribute) DFTMetadata (class in nomad.datamodel.dft) dimension_types (nomad.datamodel.OptimadeEntry attribute) DirectoryObject (class in nomad.files) DOI (class in nomad.doi) doi (nomad.datamodel.Dataset attribute) (nomad.doi.DOI attribute) DOI.DoesNotExist DOI.MultipleObjectsReturned doi_url (nomad.doi.DOI attribute) domain (nomad.datamodel.EntryMetadata attribute), [1] domain() (nomad.search.SearchRequest method) dos_electronic() (nomad.datamodel.dft.DFTMetadata method) dos_phonon() (nomad.datamodel.dft.DFTMetadata method)

E

edit_url() (in module nomad.doi) elastic_client (in module nomad.infrastructure) ElasticSearchError electronic_band_structure (nomad.datamodel.encyclopedia.Properties attribute) electronic_dos (nomad.datamodel.encyclopedia.Properties attribute) element (nomad.datamodel.encyclopedia.WyckoffSet attribute) elements (nomad.datamodel.OptimadeEntry attribute) elements_ratios (nomad.datamodel.OptimadeEntry attribute) embargo_length (nomad.processing.data.Upload attribute) EmptyParser (class in nomad.parsing) ems (nomad.datamodel.EntryMetadata attribute) EMSMetadata (class in nomad.datamodel.ems) encyclopedia (nomad.datamodel.EntryMetadata attribute) EncyclopediaMetadata (class in nomad.datamodel.encyclopedia) Energies (class in nomad.datamodel.encyclopedia) energies (nomad.datamodel.encyclopedia.Properties attribute) energy_free (nomad.datamodel.encyclopedia.Energies attribute) energy_total (nomad.datamodel.encyclopedia.Energies attribute) energy_total_T0 (nomad.datamodel.encyclopedia.Energies attribute) ENTRIES nomad-admin-entries-rm command line option entries (nomad.datamodel.Dataset attribute) entries_metadata() (nomad.processing.data.Upload method) entry_id() (nomad.processing.data.Calc property) entry_ids() (nomad.processing.data.Upload method)

entry_metadata() (nomad.processing.data.Calc method) entry_repository_url (nomad.datamodel.ems.EMSMetadata attribute) EntryMetadata (class in nomad.datamodel) Environment (class in nomad.metainfo) errors (nomad.metainfo.Section attribute) (nomad.processing.base.Proc attribute) event_handlers (nomad.metainfo.Section attribute) exclude() (nomad.search.SearchRequest method) execute() (nomad.search.SearchRequest method) execute_aggregated() (nomad.search.SearchRequest method) execute_paginated() (nomad.search.SearchRequest method) execute_scan() (nomad.search.SearchRequest method) execute_scrolled() (nomad.search.SearchRequest method) exists() (nomad.files.DirectoryObject method) (nomad.files.PathObject method) experiment_location (nomad.datamodel.ems.EMSMetadata attribute) experiment_summary (nomad.datamodel.ems.EMSMetadata attribute) extending_sections (nomad.metainfo.Section attribute) extends_base_section (nomad.metainfo.Section attribute) external_db (nomad.datamodel.EntryMetadata attribute) external_id (nomad.datamodel.EntryMetadata attribute) extract() (nomad.files.ArchiveBasedStagingUploadFiles method) (nomad.files.PublicUploadFilesBasedStagingUploadFiles method) ExtractError extracting() (nomad.processing.data.Upload method)

F

failed_calcs() (nomad.processing.data.Upload property) FILEPATH nomad-admin-ops-prototypes-update command line option files (nomad.datamodel.EntryMetadata attribute), [1] flat() (in module nomad.search) formula (nomad.datamodel.encyclopedia.Material attribute) (nomad.datamodel.EntryMetadata attribute)

formula_reduced (nomad.datamodel.encyclopedia.Material attribute) from_oasis (nomad.processing.data.Upload attribute), [1] full_user() (nomad.datamodel.User method) functional_long_name (nomad.datamodel.encyclopedia.Method attribute) functional_type (nomad.datamodel.encyclopedia.Method attribute)

G

gamma (nomad.datamodel.encyclopedia.LatticeParameters attribute) GenerateRandomParser (class in nomad.parsing) geometries (nomad.datamodel.dft.DFTMetadata attribute) get() (nomad.datamodel.User static method) (nomad.files.UploadFiles static method) (nomad.metainfo.MSection method) (nomad.processing.data.Calc class method) (nomad.processing.data.Upload class method) get_calc() (nomad.processing.data.Upload method) get_logger() (nomad.processing.data.Calc method) (nomad.processing.data.Upload method)

get_normalize() (nomad.metainfo.DataType method) get_user() (nomad.infrastructure.Keycloak method) global_statistics() (nomad.search.SearchRequest method) group_eos_id (nomad.datamodel.encyclopedia.Method attribute) group_hash (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) group_parametervariation_id (nomad.datamodel.encyclopedia.Method attribute) gw_starting_point (nomad.datamodel.encyclopedia.Method attribute) gw_type (nomad.datamodel.encyclopedia.Method attribute)

H

has_free_wyckoff_parameters (nomad.datamodel.encyclopedia.Bulk attribute)

I

id (nomad.doi.DOI attribute) (nomad.processing.data.Calc attribute) (nomad.processing.data.Upload attribute) id_field (nomad.processing.data.Upload attribute) idealized_structure (nomad.datamodel.encyclopedia.Material attribute) IdealizedStructure (class in nomad.datamodel.encyclopedia) include() (nomad.search.SearchRequest method) index_all() (in module nomad.search) indices (nomad.datamodel.encyclopedia.WyckoffSet attribute) inherited_sections (nomad.metainfo.Section attribute)

InvalidQuery is_admin (nomad.datamodel.User attribute) is_frozen() (nomad.files.StagingUploadFiles property) is_mainfile() (nomad.parsing.Parser method) is_oasis_admin (nomad.datamodel.User attribute) is_scalar (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) is_valid() (nomad.files.ArchiveBasedStagingUploadFiles property)

J

join_dir() (nomad.files.DirectoryObject method)

join_file() (nomad.files.DirectoryObject method) joined (nomad.processing.data.Upload attribute), [1]

K

Keycloak (class in nomad.infrastructure)

KeycloakError

L

labels (nomad.datamodel.dft.DFTMetadata attribute) labels_springer_classification (nomad.datamodel.dft.DFTMetadata attribute) labels_springer_compound_class (nomad.datamodel.dft.DFTMetadata attribute) last_edit (nomad.datamodel.EntryMetadata attribute) last_processing (nomad.datamodel.EntryMetadata attribute), [1] last_update (nomad.processing.data.Upload attribute), [1] lattice_parameters (nomad.datamodel.encyclopedia.IdealizedStructure attribute)

lattice_vectors (nomad.datamodel.encyclopedia.IdealizedStructure attribute) (nomad.datamodel.OptimadeEntry attribute) lattice_vectors_primitive (nomad.datamodel.encyclopedia.IdealizedStructure attribute) LatticeParameters (class in nomad.datamodel.encyclopedia) license (nomad.datamodel.EntryMetadata attribute) links (nomad.metainfo.Definition attribute) load_config() (in module nomad.config)

M

m_add_sub_section() (nomad.metainfo.MSection method), [1] m_add_values() (nomad.metainfo.MSection method), [1] m_all_contents() (nomad.metainfo.MSection method), [1] m_all_validate() (nomad.metainfo.MSection method) m_as() (nomad.metainfo.MSection method) m_contents() (nomad.metainfo.MSection method), [1] m_copy() (nomad.metainfo.MSection method) m_create() (nomad.metainfo.MSection method), [1] m_def (nomad.datamodel.Dataset attribute) (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.encyclopedia.Bulk attribute) (nomad.datamodel.encyclopedia.Calculation attribute) (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) (nomad.datamodel.encyclopedia.Energies attribute) (nomad.datamodel.encyclopedia.IdealizedStructure attribute) (nomad.datamodel.encyclopedia.LatticeParameters attribute) (nomad.datamodel.encyclopedia.Material attribute) (nomad.datamodel.encyclopedia.Method attribute) (nomad.datamodel.encyclopedia.Properties attribute) (nomad.datamodel.encyclopedia.WyckoffSet attribute) (nomad.datamodel.encyclopedia.WyckoffVariables attribute) (nomad.datamodel.EntryMetadata attribute) (nomad.datamodel.MongoMetadata attribute) (nomad.datamodel.OptimadeEntry attribute) (nomad.datamodel.User attribute) (nomad.metainfo.MSection attribute), [1] m_follows() (nomad.metainfo.MSection method) m_from_dict() (nomad.metainfo.MSection class method), [1] m_get() (nomad.metainfo.MSection method), [1] m_get_annotations() (nomad.metainfo.MSection method) m_get_sub_section() (nomad.metainfo.MSection method), [1] m_get_sub_sections() (nomad.metainfo.MSection method), [1] m_is_set() (nomad.metainfo.MSection method) m_parent (nomad.metainfo.MSection attribute) m_parent_as() (nomad.metainfo.MSection method) m_parent_index (nomad.metainfo.MSection attribute) m_parent_sub_section (nomad.metainfo.MSection attribute) m_path() (nomad.metainfo.MSection method) m_pretty_print() (nomad.metainfo.MSection method) m_remove_sub_section() (nomad.metainfo.MSection method), [1] m_resolve() (nomad.metainfo.MSection method) m_resolved() (nomad.metainfo.MSection method) m_resource (nomad.metainfo.MSection attribute) m_root() (nomad.metainfo.MSection method) m_set() (nomad.metainfo.MSection method), [1] m_sub_section_count() (nomad.metainfo.MSection method)

m_to_dict() (nomad.metainfo.MSection method), [1] m_to_json() (nomad.metainfo.MSection method), [1] m_traverse() (nomad.metainfo.MSection method), [1] m_update() (nomad.metainfo.MSection method) m_update_from_dict() (nomad.metainfo.MSection method), [1] m_validate() (nomad.metainfo.MSection method) m_warning() (nomad.metainfo.MSection method) m_xpath() (nomad.metainfo.MSection method), [1] main() (nomad.parsing.Parser class method) MAINFILE nomad-parse command line option mainfile (nomad.datamodel.EntryMetadata attribute), [1] (nomad.processing.data.Calc attribute), [1] mainfile_file() (nomad.processing.data.Calc property) make_findable() (nomad.doi.DOI method) mass_density (nomad.datamodel.encyclopedia.Properties attribute) match_mainfiles() (nomad.processing.data.Upload method) match_parser() (in module nomad.parsing.parsers) MatchingParser (class in nomad.parsing) Material (class in nomad.datamodel.encyclopedia) material (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) material_classification (nomad.datamodel.encyclopedia.Material attribute) material_id (nomad.datamodel.encyclopedia.Material attribute) material_name (nomad.datamodel.encyclopedia.Material attribute) material_type (nomad.datamodel.encyclopedia.Material attribute) max (nomad.client.ArchiveQuery attribute), [1] MEnum (class in nomad.metainfo) meta (nomad.processing.data.Calc attribute) (nomad.processing.data.Upload attribute) metadata (nomad.processing.data.Calc attribute), [1] metadata() (nomad.processing.data.Upload property) metadata_file_cached (nomad.processing.data.Upload attribute) metadata_url (nomad.doi.DOI attribute) metadata_xml (nomad.doi.DOI attribute) MetainfoError (class in nomad.metainfo) MetainfoReferenceError (class in nomad.metainfo) Method (class in nomad.datamodel.encyclopedia) method (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) method_id (nomad.datamodel.encyclopedia.Method attribute) method_type (nomad.datamodel.encyclopedia.Method attribute) MissingParser (class in nomad.parsing) modified (nomad.datamodel.Dataset attribute) mongo_client (in module nomad.infrastructure) MongoMetadata (class in nomad.datamodel) MProxy (class in nomad.metainfo) MResource (class in nomad.metainfo) MSection (class in nomad.metainfo)

N

n_atoms (nomad.datamodel.EntryMetadata attribute) n_calculations (nomad.datamodel.dft.DFTMetadata attribute) n_geometries (nomad.datamodel.dft.DFTMetadata attribute) n_quantities (nomad.datamodel.dft.DFTMetadata attribute) n_total_energies (nomad.datamodel.dft.DFTMetadata attribute) name (nomad.datamodel.Dataset attribute) (nomad.metainfo.Definition attribute) (nomad.parsing.Parser attribute) (nomad.processing.data.Upload attribute), [1] nelements (nomad.datamodel.OptimadeEntry attribute) nomad-admin-clean command line option --dry --force --skip-calcs --skip-es --skip-fs --staging-too nomad-admin-entries-rm command line option --skip-es --skip-mongo ENTRIES nomad-admin-index-materials command line option --code <code> --dry --source <source> --threads <threads> -n <n> nomad-admin-lift-embargo command line option --dry --parallel <parallel> nomad-admin-migrate command line option --mongo-db <mongo_db> nomad-admin-ops-dump command line option --restore nomad-admin-ops-nginx-conf command line option --host <host> --no-server --port <port> --prefix <prefix> --server nomad-admin-ops-prototypes-update command line option --matches-only FILEPATH nomad-admin-ops-restore command line option PATH_TO_DUMP nomad-admin-ops-similarity-ingest command line option --batch_size <batch_size> --in <input_path> --verbose -i nomad-admin-ops-similarity-update command line option --dir <input_dir> --out <out> --verbose -d -o nomad-admin-ops-springer-update command line option --max-n-query <max_n_query> --retry-time <retry_time> nomad-admin-reset command line option --i-am-really-sure --remove nomad-admin-reset-processing command line option --zero-complete-time nomad-admin-run-app command line option --debug --with-chaos <with_chaos> nomad-admin-uploads command line option --code <code> --outdated --processing --processing-failure --processing-failure-calcs --processing-failure-uploads --processing-incomplete --processing-incomplete-calcs --processing-incomplete-uploads --processing-necessary --published --query-mongo --unindexed --unpublished --user <user> nomad-admin-uploads-chown command line option UPLOADS USERNAME nomad-admin-uploads-edit command line option --publish <publish> --unpublish UPLOADS nomad-admin-uploads-index command line option --parallel <parallel> --transformer <transformer> UPLOADS nomad-admin-uploads-integrity-dois command line option UPLOADS nomad-admin-uploads-ls command line option --calculations --ids --json -c UPLOADS nomad-admin-uploads-prepare-migration command line option --dry --force --label <label> --quiet --upload-ids -f -q UPLOADS nomad-admin-uploads-quarantine-raw-files command line option --dry --file-pattern <file_pattern> UPLOADS nomad-admin-uploads-re-pack command line option --parallel <parallel> UPLOADS

nomad-admin-uploads-re-process command line option --parallel <parallel> --reprocess-running UPLOADS nomad-admin-uploads-reset command line option --failure --success --with-calcs UPLOADS nomad-admin-uploads-rm command line option --skip-es --skip-files --skip-mongo UPLOADS nomad-admin-uploads-stop command line option --calcs --kill --no-celery UPLOADS nomad-admin-users-import command line option PATH_TO_USERS_FILE nomad-client command line option --no-ssl-verify --no-token --password <password> --url <url> --user <user> -n -u -w nomad-client-integrationtests command line option --skip-doi --skip-mirror --skip-parsers --skip-publish nomad-client-local command line option --mainfile <mainfile> --not-strict --override --show-archive --show-metadata --skip-normalizers CALC_ID nomad-client-mirror command line option --dry --files-only --link --migration <migration> --move --replace --skip-es --skip-files --source-mapping <source_mapping> --staging --target-mapping <target_mapping> QUERY nomad-client-statistics-plot command line option --cumulate --errors --minimum <minimum> --open-access --power <power> --save <save> --title <title> --total --x-axis <x_axis> --y-axis <y_axis> nomad-client-statistics-table command line option --geometries --html --public-path <public_path> nomad-client-synchdb command line option --cleanup --dbfile <dbfile> --do-download --do-publish --do-upload --nomadfile <nomadfile> --outfile <outfile> --parallel <parallel> DB_NAME ROOT_URL nomad-client-upload command line option --name <name> --offline --publish PATH nomad-parse command line option --not-strict --parser <parser> --show-archive --show-metadata --skip-normalizers MAINFILE nomad.app (module) nomad.archive (module) nomad.cli (module) nomad.client (module), [1] nomad.config (module) nomad.datamodel (module) nomad.datamodel.encyclopedia (module) nomad.doi (module) nomad.files (module) nomad.infrastructure (module) nomad.metainfo (module) nomad.metainfo.metainfo (module) nomad.normalizing (module) nomad.parsing (module) nomad.processing (module) nomad.search (module) nomad.utils (module) nomad_commit (nomad.datamodel.EntryMetadata attribute) nomad_version (nomad.datamodel.EntryMetadata attribute), [1] NomadConfig (class in nomad.config) normalizers (in module nomad.normalizing) normalizing() (nomad.processing.data.Calc method) nperiodic_dimensions (nomad.datamodel.OptimadeEntry attribute) nsites (nomad.datamodel.OptimadeEntry attribute) number_of_atoms (nomad.datamodel.encyclopedia.IdealizedStructure attribute)

O

oasis_deployment_id (nomad.processing.data.Upload attribute) oasis_id (nomad.processing.data.Upload attribute) objects (nomad.doi.DOI attribute) (nomad.processing.data.Calc attribute) (nomad.processing.data.Upload attribute) on_fail() (nomad.processing.data.Calc method) on_process_complete() (nomad.processing.data.Calc method) (nomad.processing.data.Upload method)

only_atoms (nomad.datamodel.EntryMetadata attribute) optimade (nomad.datamodel.dft.DFTMetadata attribute) OptimadeEntry (class in nomad.datamodel) origin (nomad.datamodel.EntryMetadata attribute) origin_time (nomad.datamodel.ems.EMSMetadata attribute) outdated_calcs() (nomad.processing.data.Upload property) owner() (nomad.search.SearchRequest method) owners (nomad.datamodel.EntryMetadata attribute)

P

pack() (nomad.files.PublicUploadFilesBasedStagingUploadFiles method) (nomad.files.StagingUploadFiles method) Package (class in nomad.metainfo) parallel (nomad.client.ArchiveQuery attribute), [1] parse() (nomad.parsing.Parser method) parse_all() (nomad.processing.data.Upload method) Parser (class in nomad.parsing), [1] parser (nomad.processing.data.Calc attribute), [1] parser_dict (in module nomad.parsing.parsers) parser_name (nomad.datamodel.EntryMetadata attribute) parsers (in module nomad.parsing.parsers) parsing() (nomad.processing.data.Calc method) password (nomad.client.ArchiveQuery attribute), [1] PATH nomad-client-upload command line option PATH_TO_DUMP nomad-admin-ops-restore command line option PATH_TO_USERS_FILE nomad-admin-users-import command line option PathObject (class in nomad.files) pending_calcs() (nomad.processing.data.Upload property) per_page (nomad.client.ArchiveQuery attribute), [1] periodicity (nomad.datamodel.encyclopedia.IdealizedStructure attribute) phonon_band_structure (nomad.datamodel.encyclopedia.Properties attribute) phonon_dos (nomad.datamodel.encyclopedia.Properties attribute)

pid (nomad.datamodel.Dataset attribute) (nomad.datamodel.EntryMetadata attribute), [1] point_group (nomad.datamodel.encyclopedia.Bulk attribute) preview_url (nomad.datamodel.ems.EMSMetadata attribute) probing_method (nomad.datamodel.ems.EMSMetadata attribute) Proc (class in nomad.processing.base) process_calc() (nomad.processing.data.Calc method) process_phonon() (nomad.processing.data.Calc method) process_status (nomad.processing.base.Proc attribute) process_upload() (nomad.processing.data.Upload method) processed (nomad.datamodel.EntryMetadata attribute), [1] processed_calcs() (nomad.processing.data.Upload property) processing_errors (nomad.datamodel.EntryMetadata attribute) Properties (class in nomad.datamodel.encyclopedia) properties (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) public_raw_data_file() (nomad.files.PublicUploadFiles property) PublicUploadFiles (class in nomad.files) PublicUploadFilesBasedStagingUploadFiles (class in nomad.files) publish() (in module nomad.search) publish_directly (nomad.processing.data.Upload attribute), [1] publish_from_oasis() (nomad.processing.data.Upload method) publish_time (nomad.processing.data.Upload attribute), [1] publish_upload() (nomad.processing.data.Upload method) published (nomad.datamodel.EntryMetadata attribute) (nomad.processing.data.Upload attribute), [1] published_to (nomad.processing.data.Upload attribute), [1]

Q

q() (nomad.search.SearchRequest property) qcms (nomad.datamodel.EntryMetadata attribute) quantities (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.metainfo.Section attribute) quantities() (nomad.search.SearchRequest method) Quantity (class in nomad.metainfo)

quantity() (nomad.search.SearchRequest method) QUERY nomad-client-mirror command line option query (nomad.client.ArchiveQuery attribute), [1] (nomad.datamodel.Dataset attribute) query() (nomad.search.SearchRequest method) query_expression() (nomad.search.SearchRequest method)

R

raise_errors (nomad.client.ArchiveQuery attribute), [1] raw_file() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method) raw_file_list() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method) raw_file_manifest() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method) raw_file_object() (nomad.files.StagingUploadFiles method) raw_file_size() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method) raw_id (nomad.datamodel.EntryMetadata attribute) re_pack() (nomad.files.PublicUploadFiles method) (nomad.processing.data.Upload method) re_process_calc() (nomad.processing.data.Calc method) re_process_upload() (nomad.processing.data.Upload method) read_archive() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method)

references (nomad.datamodel.EntryMetadata attribute), [1] refresh() (in module nomad.search) repeats (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute), [1], [2], [3] (nomad.datamodel.encyclopedia.IdealizedStructure attribute), [1] (nomad.datamodel.encyclopedia.Material attribute), [1] (nomad.datamodel.encyclopedia.Properties attribute) (nomad.datamodel.encyclopedia.WyckoffSet attribute) (nomad.datamodel.EntryMetadata attribute), [1], [2], [3] (nomad.datamodel.OptimadeEntry attribute) (nomad.metainfo.SubSection attribute) repo_user_id (nomad.datamodel.User attribute) repository_name (nomad.datamodel.ems.EMSMetadata attribute) repository_url (nomad.datamodel.ems.EMSMetadata attribute) required (nomad.client.ArchiveQuery attribute), [1] reset() (in module nomad.infrastructure) (nomad.processing.data.Upload method) reset_pymongo_update() (nomad.processing.data.Upload class method) Restricted ROOT_URL nomad-client-synchdb command line option

S

sample_constituents (nomad.datamodel.ems.EMSMetadata attribute) sample_microstructure (nomad.datamodel.ems.EMSMetadata attribute) ScrollIdNotFound search() (in module nomad.search) search_parameter() (nomad.search.SearchRequest method) search_parameters() (nomad.search.SearchRequest method) search_user() (nomad.infrastructure.Keycloak method) searchable_quantities (nomad.datamodel.dft.DFTMetadata attribute) SearchRequest (class in nomad.search) Section (class in nomad.metainfo) section_cls (nomad.metainfo.Section attribute) section_definitions (nomad.metainfo.Package attribute) send_mail() (in module nomad.infrastructure) serialize() (nomad.metainfo.DataType method) set_normalize() (nomad.metainfo.DataType method) setup() (in module nomad.infrastructure) setup_elastic() (in module nomad.infrastructure) setup_files() (in module nomad.infrastructure) setup_mongo() (in module nomad.infrastructure) shape (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) shared_with (nomad.datamodel.EntryMetadata attribute), [1] size() (nomad.files.PathObject property) (nomad.files.StagingUploadFiles property) smearing_kind (nomad.datamodel.encyclopedia.Method attribute) smearing_parameter (nomad.datamodel.encyclopedia.Method attribute)

space_group_international_short_symbol (nomad.datamodel.encyclopedia.Bulk attribute) space_group_number (nomad.datamodel.encyclopedia.Bulk attribute) spacegroup (nomad.datamodel.dft.DFTMetadata attribute) spacegroup_symbol (nomad.datamodel.dft.DFTMetadata attribute) species (nomad.datamodel.encyclopedia.Material attribute) (nomad.datamodel.OptimadeEntry attribute) species_and_counts (nomad.datamodel.encyclopedia.Material attribute) species_at_sites (nomad.datamodel.OptimadeEntry attribute) staging_upload_files() (nomad.processing.data.Upload property) StagingUploadFiles (class in nomad.files) state (nomad.doi.DOI attribute) statistic() (nomad.search.SearchRequest method) statistics() (nomad.search.SearchRequest method) status (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute) structure_features (nomad.datamodel.OptimadeEntry attribute) structure_prototype (nomad.datamodel.encyclopedia.Bulk attribute) structure_type (nomad.datamodel.encyclopedia.Bulk attribute) strukturbericht_designation (nomad.datamodel.encyclopedia.Bulk attribute) sub_section (nomad.datamodel.encyclopedia.EncyclopediaMetadata attribute), [1], [2], [3] (nomad.datamodel.encyclopedia.IdealizedStructure attribute), [1] (nomad.datamodel.encyclopedia.Material attribute), [1] (nomad.datamodel.encyclopedia.Properties attribute) (nomad.datamodel.encyclopedia.WyckoffSet attribute) (nomad.datamodel.EntryMetadata attribute), [1], [2], [3] (nomad.datamodel.OptimadeEntry attribute) (nomad.metainfo.SubSection attribute) sub_sections (nomad.metainfo.Section attribute) SubSection (class in nomad.metainfo) system (nomad.datamodel.dft.DFTMetadata attribute)

T

tasks (nomad.processing.data.Calc attribute) (nomad.processing.data.Upload attribute) tasks_status (nomad.processing.base.Proc attribute) TemplateParser (class in nomad.parsing) temporary (nomad.processing.data.Upload attribute), [1] tests (module) thermodynamical_properties (nomad.datamodel.encyclopedia.Properties attribute) time_range() (nomad.search.SearchRequest method) to_staging_upload_files() (nomad.files.PublicUploadFiles method) (nomad.files.StagingUploadFiles method) (nomad.files.UploadFiles method)

tokenauth() (nomad.infrastructure.Keycloak method) total_calcs() (nomad.processing.data.Upload property) totals() (nomad.search.SearchRequest method) traverse_reversed() (nomad.datamodel.dft.DFTMetadata method) type (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute)

U

unit (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute) update_by_query() (in module nomad.search) update_group_hash() (nomad.datamodel.dft.DFTMetadata method) Upload (class in nomad.processing.data) upload() (nomad.processing.data.Calc property) Upload.DoesNotExist Upload.MultipleObjectsReturned upload_files() (nomad.processing.data.Calc property) (nomad.processing.data.Upload property) upload_id (nomad.datamodel.EntryMetadata attribute), [1] (nomad.processing.data.Calc attribute), [1] (nomad.processing.data.Upload attribute), [1] upload_name (nomad.datamodel.EntryMetadata attribute) upload_path (nomad.processing.data.Upload attribute), [1] upload_time (nomad.datamodel.EntryMetadata attribute), [1], [2] (nomad.processing.data.Upload attribute), [1] uploader (nomad.datamodel.EntryMetadata attribute), [1], [2] uploader() (nomad.processing.data.Upload property) UploadFiles (class in nomad.files) uploading() (nomad.processing.data.Upload method) UPLOADS nomad-admin-uploads-chown command line option nomad-admin-uploads-edit command line option nomad-admin-uploads-index command line option nomad-admin-uploads-integrity-dois command line option nomad-admin-uploads-ls command line option nomad-admin-uploads-prepare-migration command line option nomad-admin-uploads-quarantine-raw-files command line option nomad-admin-uploads-re-pack command line option nomad-admin-uploads-re-process command line option nomad-admin-uploads-reset command line option nomad-admin-uploads-rm command line option nomad-admin-uploads-stop command line option

url (nomad.client.ArchiveQuery attribute), [1] (nomad.doi.DOI attribute) (nomad.metainfo.MProxy attribute) User (class in nomad.datamodel) user_id (nomad.datamodel.Dataset attribute) (nomad.datamodel.User attribute) (nomad.processing.data.Upload attribute), [1] user_metadata() (nomad.files.UploadFiles property) (nomad.processing.data.Calc method) (nomad.processing.data.Upload method) user_uploads() (nomad.processing.data.Upload class method) USERNAME nomad-admin-uploads-chown command line option username (nomad.client.ArchiveQuery attribute), [1] (nomad.datamodel.User attribute)

V

values() (nomad.metainfo.MSection method) variables (nomad.datamodel.encyclopedia.WyckoffSet attribute) virtual (nomad.datamodel.Dataset attribute), [1], [2], [3] (nomad.datamodel.dft.DFTMetadata attribute) (nomad.datamodel.ems.EMSMetadata attribute) (nomad.datamodel.User attribute), [1] (nomad.metainfo.Quantity attribute)

W

warnings (nomad.metainfo.Section attribute) (nomad.processing.base.Proc attribute) with_embargo (nomad.datamodel.EntryMetadata attribute), [1] workflow (nomad.datamodel.dft.DFTMetadata attribute) write_archive() (nomad.files.StagingUploadFiles method) (nomad.processing.data.Calc method)

wyckoff_letter (nomad.datamodel.encyclopedia.WyckoffSet attribute) wyckoff_sets (nomad.datamodel.encyclopedia.IdealizedStructure attribute) WyckoffSet (class in nomad.datamodel.encyclopedia) WyckoffVariables (class in nomad.datamodel.encyclopedia)

X

x (nomad.datamodel.encyclopedia.WyckoffVariables attribute)

xc_functional (nomad.datamodel.dft.DFTMetadata attribute) xc_functional_names (nomad.datamodel.dft.DFTMetadata attribute)

Y

y (nomad.datamodel.encyclopedia.WyckoffVariables attribute)

Z

z (nomad.datamodel.encyclopedia.WyckoffVariables attribute)